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PUBCHEM-ZINC05314635

 MMsINC code: MMs03237792
Type: Neutral
Formula: C19H23N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N(C(C)C)c3ccccc3)c2nc1
InChI:   InChI=1/C19H23N5O4/c1-11(2)24(12-6-4-3-5-7-12)18-14-17(20-9-21-18)23(10-22-14)19-16(27)15(26)13(8-25)28-19/h3-7,9-11,13,15-16,19,25-27H,8H2,1-2H3/t13-,15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -3.64749  SlogP: 1.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795712  Sterimol/B1: 2.71568  Sterimol/B2: 3.59468  Sterimol/B3: 4.72818
  Sterimol/B4: 8.42044  Sterimol/L: 15.4474 
 
 Surface and Volume Properties
  Accessible surface: 632.969  Positive charged surface: 471.297  Negative charged surface: 161.672  Volume: 357.125
  Hydrophobic surface: 406.751  Hydrophilic surface: 226.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03237793
PUBCHEM-ZINC05314635