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AURORAFEINCHEMIE-ZINC02562440

 MMsINC code: MMs00454785
Type: Neutral
Formula: C10H14N2O2
SMILES:   O(Cc1ccccc1)C(=O)NCCN
InChI:   InChI=1/C10H14N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -1.29919  SlogP: 1.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629928  Sterimol/B1: 2.13478  Sterimol/B2: 3.60828  Sterimol/B3: 3.67103
  Sterimol/B4: 4.46087  Sterimol/L: 15.3201 
 
 Surface and Volume Properties
  Accessible surface: 443.499  Positive charged surface: 304.144  Negative charged surface: 139.355  Volume: 195.25
  Hydrophobic surface: 304.521  Hydrophilic surface: 138.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00454786
AURORAFEINCHEMIE-ZINC02562440