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ASINEX-ZINC00520648

 MMsINC code: MMs00137845
Type: Neutral
Formula: C12H14N4O
SMILES:   Oc1c(cccc1CNn1cnnc1)CC=C
InChI:   InChI=1/C12H14N4O/c1-2-4-10-5-3-6-11(12(10)17)7-15-16-8-13-14-9-16/h2-3,5-6,8-9,15,17H,1,4,7H2

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Potential Energy
Epot(MMFF94)=47.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.13879  SlogP: 1.72227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824991  Sterimol/B1: 2.1602  Sterimol/B2: 2.7811  Sterimol/B3: 4.28789
  Sterimol/B4: 6.26846  Sterimol/L: 14.6137 
 
 Surface and Volume Properties
  Accessible surface: 460.851  Positive charged surface: 288.724  Negative charged surface: 172.127  Volume: 227.5
  Hydrophobic surface: 310.4  Hydrophilic surface: 150.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.