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PUBCHEM-ZINC05997987

 MMsINC code: MMs03482022
Type: Neutral
Formula: C5H7N3O2
SMILES:   O=C1N=C(NOC)C=CN1
InChI:   InChI=1/C5H7N3O2/c1-10-8-4-2-3-6-5(9)7-4/h2-3H,1H3,(H2,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: -0.76238  SlogP: -0.2272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140034  Sterimol/B1: 2.37484  Sterimol/B2: 2.37526  Sterimol/B3: 3.95651
  Sterimol/B4: 4.04132  Sterimol/L: 10.6836 
 
 Surface and Volume Properties
  Accessible surface: 321.636  Positive charged surface: 211.587  Negative charged surface: 110.048  Volume: 125.75
  Hydrophobic surface: 180.326  Hydrophilic surface: 141.31
 
 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.