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PUBCHEM-ZINC03874459

 MMsINC code: MMs03082379
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(NC(=O)COc3ccccc3)c2nc1
InChI:   InChI=1/C18H19N5O5/c24-7-13-12(25)6-15(28-13)23-10-21-16-17(19-9-20-18(16)23)22-14(26)8-27-11-4-2-1-3-5-11/h1-5,9-10,12-13,15,24-25H,6-8H2,(H,19,20,22,26)/t12-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -3.69292  SlogP: 0.58  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018994  Sterimol/B1: 3.26359  Sterimol/B2: 3.2751  Sterimol/B3: 3.62353
  Sterimol/B4: 6.81612  Sterimol/L: 20.3253 
 
 Surface and Volume Properties
  Accessible surface: 649.739  Positive charged surface: 454.321  Negative charged surface: 195.418  Volume: 339.75
  Hydrophobic surface: 402.845  Hydrophilic surface: 246.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.