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PUBCHEM-ZINC00402063

 MMsINC code: MMs02676068
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1NC
InChI:   InChI=1/C7H12N4O2/c1-9-4-5(8)10(2)7(13)11(3)6(4)12/h9H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -0.07968  SlogP: -1.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040329  Sterimol/B1: 2.37553  Sterimol/B2: 2.51442  Sterimol/B3: 4.04382
  Sterimol/B4: 5.44751  Sterimol/L: 10.6954 
 
 Surface and Volume Properties
  Accessible surface: 362.706  Positive charged surface: 314.895  Negative charged surface: 47.8115  Volume: 167.125
  Hydrophobic surface: 233.424  Hydrophilic surface: 129.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.