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KEYORGANICS-ZINC01401463

 MMsINC code: MMs02106774
Type: Neutral
Formula: C15H17N4+
SMILES:   [nH+]1ccc(N(C)C)c(C#N)c1Nc1cc(ccc1)C
InChI:   InChI=1/C15H16N4/c1-11-5-4-6-12(9-11)18-15-13(10-16)14(19(2)3)7-8-17-15/h4-9H,1-3H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.329 g/mol  logS: -2.78619  SlogP: 2.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857855  Sterimol/B1: 2.40077  Sterimol/B2: 2.55468  Sterimol/B3: 4.58588
  Sterimol/B4: 6.83741  Sterimol/L: 14.9207 
 
 Surface and Volume Properties
  Accessible surface: 507.566  Positive charged surface: 365.431  Negative charged surface: 142.136  Volume: 265.625
  Hydrophobic surface: 405.206  Hydrophilic surface: 102.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02106775
KEYORGANICS-ZINC01401463