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PUBCHEM-ZINC06095310

 MMsINC code: MMs03541381
Type: Neutral
Formula: C9H12N2O2
SMILES:   Oc1ccccc1CNCC(=O)N
InChI:   InChI=1/C9H12N2O2/c10-9(13)6-11-5-7-3-1-2-4-8(7)12/h1-4,11-12H,5-6H2,(H2,10,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.04199  SlogP: 0.2335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761183  Sterimol/B1: 2.64038  Sterimol/B2: 3.06535  Sterimol/B3: 3.79097
  Sterimol/B4: 5.03625  Sterimol/L: 13.0452 
 
 Surface and Volume Properties
  Accessible surface: 392.225  Positive charged surface: 252.429  Negative charged surface: 139.797  Volume: 176.625
  Hydrophobic surface: 227.729  Hydrophilic surface: 164.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03541382
PUBCHEM-ZINC06095310