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CHEMBRIDGE-ZINC01815102

 MMsINC code: MMs00698653
Type: Neutral
Formula: C25H19N3O
SMILES:   o1c2ncnc(NCc3ccccc3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H19N3O/c1-4-10-18(11-5-1)16-26-24-22-21(19-12-6-2-7-13-19)23(20-14-8-3-9-15-20)29-25(22)28-17-27-24/h1-15,17H,16H2,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=78.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.447 g/mol  logS: -9.19475  SlogP: 6.4353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918412  Sterimol/B1: 3.60823  Sterimol/B2: 3.73536  Sterimol/B3: 3.7978
  Sterimol/B4: 8.97687  Sterimol/L: 15.9536 
 
 Surface and Volume Properties
  Accessible surface: 634.449  Positive charged surface: 407.631  Negative charged surface: 221.677  Volume: 372.75
  Hydrophobic surface: 536.105  Hydrophilic surface: 98.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.