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PUBCHEM-ZINC06372181

 MMsINC code: MMs03690300
Type: Neutral
Formula: C10H12N4O2
SMILES:   O(C(=O)c1ccc(cc1)\C=N/N=C(N)N)C
InChI:   InChI=1/C10H12N4O2/c1-16-9(15)8-4-2-7(3-5-8)6-13-14-10(11)12/h2-6H,1H3,(H4,11,12,14)/b13-6-

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Potential Energy
Epot(MMFF94)=59.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -2.29995  SlogP: 0.0805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00531376  Sterimol/B1: 2.32081  Sterimol/B2: 2.42106  Sterimol/B3: 3.32352
  Sterimol/B4: 5.29868  Sterimol/L: 15.2662 
 
 Surface and Volume Properties
  Accessible surface: 450.422  Positive charged surface: 325.971  Negative charged surface: 124.452  Volume: 204.625
  Hydrophobic surface: 235.228  Hydrophilic surface: 215.194
 
 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.