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PUBCHEM-ZINC01320081

 MMsINC code: MMs02796517
Type: Neutral
Formula: C19H23N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC(Cc3ccccc3)C)c2nc1
InChI:   InChI=1/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13+,15+,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -3.19484  SlogP: 0.57637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105877  Sterimol/B1: 2.11997  Sterimol/B2: 3.7959  Sterimol/B3: 5.0781
  Sterimol/B4: 8.83545  Sterimol/L: 16.2283 
 
 Surface and Volume Properties
  Accessible surface: 652.012  Positive charged surface: 476.312  Negative charged surface: 175.7  Volume: 360.25
  Hydrophobic surface: 416.609  Hydrophilic surface: 235.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02796518
PUBCHEM-ZINC01320081