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KEYORGANICS-ZINC01403422

 MMsINC code: MMs02108068
Type: Neutral
Formula: C9H9N4+
SMILES:   [nH+]1cn2c(N=C(C=C2C)C)c1C#N
InChI:   InChI=1/C9H8N4/c1-6-3-7(2)13-5-11-8(4-10)9(13)12-6/h3,5H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.199 g/mol  logS: -1.8644  SlogP: 1.14068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305812  Sterimol/B1: 2.37427  Sterimol/B2: 2.37837  Sterimol/B3: 4.04665
  Sterimol/B4: 6.36271  Sterimol/L: 10.2935 
 
 Surface and Volume Properties
  Accessible surface: 373.096  Positive charged surface: 249.77  Negative charged surface: 123.326  Volume: 170.5
  Hydrophobic surface: 199.484  Hydrophilic surface: 173.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02108069
KEYORGANICS-ZINC01403422