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NCID-ZINC04771343

 MMsINC code: MMs02402551
Type: Neutral
Formula: C7H7N5O2
SMILES:   O=[N+]([O-])NC(N=Nc1ccccc1)=N
InChI:   InChI=1/C7H7N5O2/c8-7(11-12(13)14)10-9-6-4-2-1-3-5-6/h1-5H,(H2,8,11)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.166 g/mol  logS: -2.75574  SlogP: 1.48637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00355834  Sterimol/B1: 2.07927  Sterimol/B2: 2.10264  Sterimol/B3: 2.71952
  Sterimol/B4: 5.66181  Sterimol/L: 13.7528 
 
 Surface and Volume Properties
  Accessible surface: 385.295  Positive charged surface: 174.418  Negative charged surface: 210.877  Volume: 164.375
  Hydrophobic surface: 208.603  Hydrophilic surface: 176.692
 
 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.