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ASINEX-ZINC00204975

 MMsINC code: MMs00091962
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C1n2nc(cc2NC(C)=C1Cc1ccccc1)C
InChI:   InChI=1/C15H15N3O/c1-10-8-14-16-11(2)13(15(19)18(14)17-10)9-12-6-4-3-5-7-12/h3-8,16H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=86.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -3.08988  SlogP: 2.77389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104316  Sterimol/B1: 3.05646  Sterimol/B2: 3.52806  Sterimol/B3: 4.36143
  Sterimol/B4: 6.42394  Sterimol/L: 13.8457 
 
 Surface and Volume Properties
  Accessible surface: 474.026  Positive charged surface: 267.178  Negative charged surface: 206.847  Volume: 248.875
  Hydrophobic surface: 405.005  Hydrophilic surface: 69.021
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.