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PUBCHEM-ZINC05161544

 MMsINC code: MMs03216987
Type: Neutral
Formula: C11H12N4O
SMILES:   O1CCN=C1Nc1c2c(n(nc2)C)ccc1
InChI:   InChI=1/C11H12N4O/c1-15-10-4-2-3-9(8(10)7-13-15)14-11-12-5-6-16-11/h2-4,7H,5-6H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=48.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.08413  SlogP: 1.7306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018043  Sterimol/B1: 2.49497  Sterimol/B2: 2.53255  Sterimol/B3: 4.38986
  Sterimol/B4: 4.60529  Sterimol/L: 13.9265 
 
 Surface and Volume Properties
  Accessible surface: 427.503  Positive charged surface: 318.831  Negative charged surface: 102.376  Volume: 204.75
  Hydrophobic surface: 354.658  Hydrophilic surface: 72.845
 
 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.