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PUBCHEM-ZINC03873334

 MMsINC code: MMs03081875
Type: Neutral
Formula: C17H17N3O
SMILES:   O(C)c1ccc(cc1)-c1[nH]c(-c2ccncc2)c(n1)CC
InChI:   InChI=1/C17H17N3O/c1-3-15-16(12-8-10-18-11-9-12)20-17(19-15)13-4-6-14(21-2)7-5-13/h4-11H,3H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -4.37734  SlogP: 3.70967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423615  Sterimol/B1: 2.06305  Sterimol/B2: 2.18903  Sterimol/B3: 4.42952
  Sterimol/B4: 7.46984  Sterimol/L: 16.5865 
 
 Surface and Volume Properties
  Accessible surface: 534.677  Positive charged surface: 392.966  Negative charged surface: 141.711  Volume: 280.125
  Hydrophobic surface: 465.229  Hydrophilic surface: 69.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.