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BACHEM-ZINC04899513

 MMsINC code: MMs00484970
Type: Neutral
Formula: C9H12N2O2
SMILES:   Oc1ccc(cc1)CC(N)C(=O)N
InChI:   InChI=1/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.02788  SlogP: -0.25273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590148  Sterimol/B1: 2.51873  Sterimol/B2: 2.53025  Sterimol/B3: 3.4738
  Sterimol/B4: 4.83673  Sterimol/L: 12.5131 
 
 Surface and Volume Properties
  Accessible surface: 374.772  Positive charged surface: 233.807  Negative charged surface: 140.964  Volume: 173.125
  Hydrophobic surface: 177.142  Hydrophilic surface: 197.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484971
BACHEM-ZINC04899513