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KEYORGANICS-ZINC04025452

 MMsINC code: MMs02117520
Type: Neutral
Formula: C11H13N3
SMILES:   n1ccn(c1)CCc1ccc(N)cc1
InChI:   InChI=1/C11H13N3/c12-11-3-1-10(2-4-11)5-7-14-8-6-13-9-14/h1-4,6,8-9H,5,7,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -1.43336  SlogP: 1.97437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297769  Sterimol/B1: 2.47095  Sterimol/B2: 2.47684  Sterimol/B3: 2.98191
  Sterimol/B4: 4.94444  Sterimol/L: 14.166 
 
 Surface and Volume Properties
  Accessible surface: 411.207  Positive charged surface: 294.6  Negative charged surface: 116.608  Volume: 196.125
  Hydrophobic surface: 314.324  Hydrophilic surface: 96.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02117521
KEYORGANICS-ZINC04025452