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KEYORGANICS-ZINC04038440

 MMsINC code: MMs02117904
Type: Neutral
Formula: C6H7N5O
SMILES:   ONc1ncnc2n(ncc12)C
InChI:   InChI=1/C6H7N5O/c1-11-6-4(2-9-11)5(10-12)7-3-8-6/h2-3,12H,1H3,(H,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: -1.0645  SlogP: 0.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134715  Sterimol/B1: 2.09714  Sterimol/B2: 2.51305  Sterimol/B3: 4.0301
  Sterimol/B4: 4.90854  Sterimol/L: 11.4482 
 
 Surface and Volume Properties
  Accessible surface: 339.535  Positive charged surface: 262.161  Negative charged surface: 71.814  Volume: 144
  Hydrophobic surface: 169.012  Hydrophilic surface: 170.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.