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CHEMDIV-ZINC06751104

 MMsINC code: MMs01013990
Type: Neutral
Formula: C18H21N5O
SMILES:   O=C(NCCc1[nH]cnc1)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C18H21N5O/c1-3-14-15(4-2)23-17-9-12(5-6-16(17)22-14)18(24)20-8-7-13-10-19-11-21-13/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,21)(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -2.44704  SlogP: 2.45011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274267  Sterimol/B1: 2.30437  Sterimol/B2: 2.31499  Sterimol/B3: 4.3419
  Sterimol/B4: 6.29949  Sterimol/L: 19.6796 
 
 Surface and Volume Properties
  Accessible surface: 607.778  Positive charged surface: 434.659  Negative charged surface: 173.118  Volume: 318.625
  Hydrophobic surface: 443.474  Hydrophilic surface: 164.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01013991
CHEMDIV-ZINC06751104