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ALFAAESAR-ZINC00155383

 MMsINC code: MMs00020005
Type: Ionized
Formula: C9H14N3+
SMILES:   [NH2+]1CCN(CC1)c1ccncc1
InChI:   InChI=1/C9H13N3/c1-3-10-4-2-9(1)12-7-5-11-6-8-12/h1-4,11H,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: 0.05446  SlogP: -0.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102399  Sterimol/B1: 2.44424  Sterimol/B2: 2.97134  Sterimol/B3: 3.68725
  Sterimol/B4: 4.75252  Sterimol/L: 10.9713 
 
 Surface and Volume Properties
  Accessible surface: 369.336  Positive charged surface: 322.792  Negative charged surface: 46.5439  Volume: 177
  Hydrophobic surface: 282.6  Hydrophilic surface: 86.736
 
 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:


MMs00020003
ALFAAESAR-ZINC00155383