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NCID-ZINC04416636

 MMsINC code: MMs02386403
Type: Neutral
Formula: C7H6N3O2+
SMILES:   O=[N+]([O-])c1cc(C)c([N+]#N)cc1
InChI:   InChI=1/C7H6N3O2/c1-5-4-6(10(11)12)2-3-7(5)9-8/h2-4H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.144 g/mol  logS: -2.3762  SlogP: 2.3878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196609  Sterimol/B1: 2.10165  Sterimol/B2: 2.40848  Sterimol/B3: 2.5121
  Sterimol/B4: 5.72391  Sterimol/L: 10.8677 
 
 Surface and Volume Properties
  Accessible surface: 333.513  Positive charged surface: 124.211  Negative charged surface: 209.302  Volume: 142.5
  Hydrophobic surface: 192.227  Hydrophilic surface: 141.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.