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KEYORGANICS-ZINC03883126

 MMsINC code: MMs02113888
Type: Neutral
Formula: C9H14N3+
SMILES:   [NH+](C(C#N)c1n(ccc1)C)(C)C
InChI:   InChI=1/C9H13N3/c1-11(2)9(7-10)8-5-4-6-12(8)3/h4-6,9H,1-3H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: -0.09946  SlogP: 0.188984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171345  Sterimol/B1: 1.97849  Sterimol/B2: 3.17582  Sterimol/B3: 4.77647
  Sterimol/B4: 6.058  Sterimol/L: 10.4518 
 
 Surface and Volume Properties
  Accessible surface: 377.373  Positive charged surface: 268.807  Negative charged surface: 108.566  Volume: 183.125
  Hydrophobic surface: 248.71  Hydrophilic surface: 128.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02113889
KEYORGANICS-ZINC03883126