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ASINEX-ZINC02510457

 MMsINC code: MMs00274204
Type: Neutral
Formula: C10H16N2O
SMILES:   O(CCCNCc1ncccc1)C
InChI:   InChI=1/C10H16N2O/c1-13-8-4-6-11-9-10-5-2-3-7-12-10/h2-3,5,7,11H,4,6,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.251 g/mol  logS: -0.36457  SlogP: 1.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477353  Sterimol/B1: 2.36286  Sterimol/B2: 3.71559  Sterimol/B3: 3.74801
  Sterimol/B4: 3.8902  Sterimol/L: 15.5975 
 
 Surface and Volume Properties
  Accessible surface: 437.379  Positive charged surface: 355.958  Negative charged surface: 81.4213  Volume: 195.25
  Hydrophobic surface: 393.084  Hydrophilic surface: 44.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00274205
ASINEX-ZINC02510457