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PUBCHEM-ZINC01847904

 MMsINC code: MMs02824700
Type: Neutral
Formula: C10H14N2O2
SMILES:   O(CC)c1ccc(NC(=O)CN)cc1
InChI:   InChI=1/C10H14N2O2/c1-2-14-9-5-3-8(4-6-9)12-10(13)7-11/h3-6H,2,7,11H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -1.65592  SlogP: 0.9825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238488  Sterimol/B1: 2.51465  Sterimol/B2: 2.83999  Sterimol/B3: 3.50738
  Sterimol/B4: 4.19236  Sterimol/L: 15.4344 
 
 Surface and Volume Properties
  Accessible surface: 428.424  Positive charged surface: 305.713  Negative charged surface: 122.712  Volume: 193.5
  Hydrophobic surface: 285.026  Hydrophilic surface: 143.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02824701
PUBCHEM-ZINC01847904