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PUBCHEM-ZINC06059159

 MMsINC code: MMs03517563
Type: Ionized
Formula: C12H16N3+
SMILES:   [NH2+]1CCC(CC1)c1c2cccnc2[nH]c1
InChI:   InChI=1/C12H15N3/c1-2-10-11(8-15-12(10)14-5-1)9-3-6-13-7-4-9/h1-2,5,8-9,13H,3-4,6-7H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -2.33078  SlogP: 1.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123082  Sterimol/B1: 2.48515  Sterimol/B2: 3.63996  Sterimol/B3: 3.64899
  Sterimol/B4: 5.92976  Sterimol/L: 13.0029 
 
 Surface and Volume Properties
  Accessible surface: 418.575  Positive charged surface: 333.594  Negative charged surface: 80.5099  Volume: 211.625
  Hydrophobic surface: 300.61  Hydrophilic surface: 117.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03517562
PUBCHEM-ZINC06059159