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PUBCHEM-ZINC05140887

 MMsINC code: MMs03212590
Type: Ionized
Formula: C11H14N3+
SMILES:   [NH+]1(C)C(CCC1C#N)c1cccnc1
InChI:   InChI=1/C11H13N3/c1-14-10(7-12)4-5-11(14)9-3-2-6-13-8-9/h2-3,6,8,10-11H,4-5H2,1H3/p+1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -0.90355  SlogP: 0.418884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213819  Sterimol/B1: 1.969  Sterimol/B2: 3.66373  Sterimol/B3: 4.26631
  Sterimol/B4: 5.62614  Sterimol/L: 11.2738 
 
 Surface and Volume Properties
  Accessible surface: 401.5  Positive charged surface: 286.67  Negative charged surface: 114.831  Volume: 200.625
  Hydrophobic surface: 290.335  Hydrophilic surface: 111.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03212589
PUBCHEM-ZINC05140887