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PUBCHEM-ZINC00390223

 MMsINC code: MMs02671607
Type: Neutral
Formula: C19H15N5O
SMILES:   O(CC)c1ccccc1-n1c2nc3c(nc2c(C#N)c1N)cccc3
InChI:   InChI=1/C19H15N5O/c1-2-25-16-10-6-5-9-15(16)24-18(21)12(11-20)17-19(24)23-14-8-4-3-7-13(14)22-17/h3-10H,2,21H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.363 g/mol  logS: -5.13093  SlogP: 3.42628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31686  Sterimol/B1: 2.09  Sterimol/B2: 3.2849  Sterimol/B3: 8.28912
  Sterimol/B4: 8.85765  Sterimol/L: 13.8961 
 
 Surface and Volume Properties
  Accessible surface: 588.5  Positive charged surface: 353.457  Negative charged surface: 235.043  Volume: 315
  Hydrophobic surface: 402.569  Hydrophilic surface: 185.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.