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AURORAFEINCHEMIE-ZINC00004774

 MMsINC code: MMs00445503
Type: Neutral
Formula: C6H7N5O
SMILES:   O=C(NC(N)=N)c1nccnc1
InChI:   InChI=1/C6H7N5O/c7-6(8)11-5(12)4-3-9-1-2-10-4/h1-3H,(H4,7,8,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.156 g/mol  logS: 0.29707  SlogP: -0.90013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00433119  Sterimol/B1: 2.10847  Sterimol/B2: 2.15151  Sterimol/B3: 3.60696
  Sterimol/B4: 3.8928  Sterimol/L: 11.5602 
 
 Surface and Volume Properties
  Accessible surface: 345.364  Positive charged surface: 262.868  Negative charged surface: 82.4964  Volume: 144.625
  Hydrophobic surface: 140.652  Hydrophilic surface: 204.712
 
 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


MMs00445504
AURORAFEINCHEMIE-ZINC00004774