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PUBCHEM-ZINC05161542

 MMsINC code: MMs03216986
Type: Neutral
Formula: C12H14N4O
SMILES:   O1CCCN=C1Nc1c2c(n(nc2)C)ccc1
InChI:   InChI=1/C12H14N4O/c1-16-11-5-2-4-10(9(11)8-14-16)15-12-13-6-3-7-17-12/h2,4-5,8H,3,6-7H2,1H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=38.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.2859  SlogP: 2.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450348  Sterimol/B1: 2.76503  Sterimol/B2: 3.35002  Sterimol/B3: 4.19978
  Sterimol/B4: 4.79806  Sterimol/L: 14.1889 
 
 Surface and Volume Properties
  Accessible surface: 449.611  Positive charged surface: 343.355  Negative charged surface: 100.849  Volume: 221.625
  Hydrophobic surface: 384.61  Hydrophilic surface: 65.001
 
 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.