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PUBCHEM-ZINC06605485

 MMsINC code: MMs03817976
Type: Ionized
Formula: C10H16N3+
SMILES:   [NH+](Cc1n(ccc1)CC)(CC#N)C
InChI:   InChI=1/C10H15N3/c1-3-13-7-4-5-10(13)9-12(2)8-6-11/h4-5,7H,3,8-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -0.42667  SlogP: 0.579084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153432  Sterimol/B1: 2.54065  Sterimol/B2: 2.89521  Sterimol/B3: 4.01007
  Sterimol/B4: 6.75722  Sterimol/L: 11.2231 
 
 Surface and Volume Properties
  Accessible surface: 411.487  Positive charged surface: 285.125  Negative charged surface: 126.362  Volume: 201.5
  Hydrophobic surface: 258.319  Hydrophilic surface: 153.168
 
 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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Parent related molecule:


MMs03817975
PUBCHEM-ZINC06605485