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MAYBRIDGE-ZINC04262692

 MMsINC code: MMs02162605
Type: Tautomer
Formula: C11H15N3+2
SMILES:   [nH+]1ccn(c1)-c1ccc(cc1)C[NH2+]C
InChI:   InChI=1/C11H13N3/c1-12-8-10-2-4-11(5-3-10)14-7-6-13-9-14/h2-7,9,12H,8H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.262 g/mol  logS: -1.39869  SlogP: 0.251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280452  Sterimol/B1: 2.47782  Sterimol/B2: 3.26799  Sterimol/B3: 3.56938
  Sterimol/B4: 3.77601  Sterimol/L: 14.524 
 
 Surface and Volume Properties
  Accessible surface: 425.522  Positive charged surface: 363.24  Negative charged surface: 62.2821  Volume: 204.125
  Hydrophobic surface: 250.854  Hydrophilic surface: 174.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs02162604
MAYBRIDGE-ZINC04262692