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CHEMBRIDGE-ZINC02485738

 MMsINC code: MMs00710516
Type: Neutral
Formula: C11H10N4O
SMILES:   O=C1NC=Nc2c1n1c(CCCC1)c2C#N
InChI:   InChI=1/C11H10N4O/c12-5-7-8-3-1-2-4-15(8)10-9(7)13-6-14-11(10)16/h6H,1-4H2,(H,13,14,16)

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Potential Energy
Epot(MMFF94)=9.87513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.228 g/mol  logS: -1.66914  SlogP: 1.36565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481304  Sterimol/B1: 2.94082  Sterimol/B2: 2.95807  Sterimol/B3: 4.64816
  Sterimol/B4: 5.89555  Sterimol/L: 11.8169 
 
 Surface and Volume Properties
  Accessible surface: 396.178  Positive charged surface: 277.632  Negative charged surface: 118.547  Volume: 197
  Hydrophobic surface: 200.157  Hydrophilic surface: 196.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.