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AURORAFEINCHEMIE-ZINC06733583

 MMsINC code: MMs00480407
Type: Tautomer
Formula: C11H19N3
SMILES:   n1ccccc1C(N)CCCCCN
InChI:   InChI=1/C11H19N3/c12-8-4-1-2-6-10(13)11-7-3-5-9-14-11/h3,5,7,9-10H,1-2,4,6,8,12-13H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.294 g/mol  logS: -0.44302  SlogP: 1.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666479  Sterimol/B1: 2.20967  Sterimol/B2: 3.45477  Sterimol/B3: 3.86891
  Sterimol/B4: 4.65112  Sterimol/L: 15.5965 
 
 Surface and Volume Properties
  Accessible surface: 462.499  Positive charged surface: 367.588  Negative charged surface: 94.911  Volume: 213.5
  Hydrophobic surface: 339.192  Hydrophilic surface: 123.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00480406
AURORAFEINCHEMIE-ZINC06733583