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PUBCHEM-ZINC01699727

 MMsINC code: MMs02818742
Type: Neutral
Formula: C4H4N6O2
SMILES:   o1[n+]([O-])c2c(nc(nc2N)N)n1
InChI:   InChI=1/C4H4N6O2/c5-2-1-3(8-4(6)7-2)9-12-10(1)11/h(H4,5,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.116 g/mol  logS: -2.19494  SlogP: -1.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.88935e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.0997  Sterimol/B3: 4.12746
  Sterimol/B4: 4.63329  Sterimol/L: 10.243 
 
 Surface and Volume Properties
  Accessible surface: 299.206  Positive charged surface: 153.282  Negative charged surface: 145.924  Volume: 123.875
  Hydrophobic surface: 30.8976  Hydrophilic surface: 268.3084
 
 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.