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PUBCHEM-ZINC06565913

 MMsINC code: MMs03801133
Type: Neutral
Formula: C5H7N5O2
SMILES:   ON\C(\N)=C(\n1ccnc1)/N=O
InChI:   InChI=1/C5H7N5O2/c6-4(8-11)5(9-12)10-2-1-7-3-10/h1-3,8,11H,6H2/b5-4-

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Potential Energy
Epot(MMFF94)=86.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.144 g/mol  logS: -0.24548  SlogP: -0.3294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142266  Sterimol/B1: 2.94342  Sterimol/B2: 3.76974  Sterimol/B3: 3.9339
  Sterimol/B4: 4.29091  Sterimol/L: 10.2333 
 
 Surface and Volume Properties
  Accessible surface: 326.086  Positive charged surface: 221.894  Negative charged surface: 104.192  Volume: 141.25
  Hydrophobic surface: 161.123  Hydrophilic surface: 164.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.