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PUBCHEM-ZINC06008473

 MMsINC code: MMs03486856
Type: Ionized
Formula: C5H5N6O-
SMILES:   O=C1N(NC(=C1)C)c1nnn[n-]1
InChI:   InChI=1/C5H6N6O/c1-3-2-4(12)11(8-3)5-6-9-10-7-5/h2H,1H3,(H2,6,7,8,9,10,12)/p-1

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Potential Energy
Epot(MMFF94)=31.2563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.136 g/mol  logS: -0.48255  SlogP: -1.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161231  Sterimol/B1: 2.373  Sterimol/B2: 2.37347  Sterimol/B3: 2.70069
  Sterimol/B4: 5.12967  Sterimol/L: 11.3359 
 
 Surface and Volume Properties
  Accessible surface: 325.303  Positive charged surface: 127.225  Negative charged surface: 198.078  Volume: 133.875
  Hydrophobic surface: 132.625  Hydrophilic surface: 192.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs03486855
PUBCHEM-ZINC06008473