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NCID-ZINC00402812

 MMsINC code: MMs02216620
Type: Neutral
Formula: C6H4N5+
SMILES:   [nH+]1c2ncnc(c2[nH]c1)C#N
InChI:   InChI=1/C6H3N5/c7-1-4-5-6(10-2-8-4)11-3-9-5/h2-3H,(H,8,9,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.133 g/mol  logS: -1.9514  SlogP: -0.356316  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.5589e-08  Sterimol/B1: 2.09701  Sterimol/B2: 2.09729  Sterimol/B3: 4.40198
  Sterimol/B4: 4.56435  Sterimol/L: 9.05448 
 
 Surface and Volume Properties
  Accessible surface: 308.339  Positive charged surface: 219.629  Negative charged surface: 88.7102  Volume: 129.125
  Hydrophobic surface: 45.0152  Hydrophilic surface: 263.3238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02216621
NCID-ZINC00402812