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ASINEX-ZINC02510450

 MMsINC code: MMs00274196
Type: Neutral
Formula: C12H19N3O
SMILES:   O1CCN(CC1)CCNCc1cccnc1
InChI:   InChI=1/C12H19N3O/c1-2-12(10-13-3-1)11-14-4-5-15-6-8-16-9-7-15/h1-3,10,14H,4-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -0.05661  SlogP: 0.7698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589443  Sterimol/B1: 2.24784  Sterimol/B2: 3.34791  Sterimol/B3: 4.27747
  Sterimol/B4: 4.37019  Sterimol/L: 15.699 
 
 Surface and Volume Properties
  Accessible surface: 477.416  Positive charged surface: 406.504  Negative charged surface: 70.9114  Volume: 229.75
  Hydrophobic surface: 425.124  Hydrophilic surface: 52.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00274197
ASINEX-ZINC02510450