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ENAMINE-ZINC03221854

 MMsINC code: MMs01313908
Type: Neutral
Formula: C16H15N5O
SMILES:   O=C(Nc1ccccc1)Cn1nc(nn1)-c1ccccc1C
InChI:   InChI=1/C16H15N5O/c1-12-7-5-6-10-14(12)16-18-20-21(19-16)11-15(22)17-13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,17,22)

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Potential Energy
Epot(MMFF94)=88.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.33 g/mol  logS: -4.38548  SlogP: 2.55362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071807  Sterimol/B1: 2.3546  Sterimol/B2: 3.13956  Sterimol/B3: 5.48919
  Sterimol/B4: 5.53394  Sterimol/L: 17.2085 
 
 Surface and Volume Properties
  Accessible surface: 548.803  Positive charged surface: 311.568  Negative charged surface: 237.235  Volume: 279.625
  Hydrophobic surface: 456.2  Hydrophilic surface: 92.603
 
 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.