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PUBCHEM-ZINC06092340

 MMsINC code: MMs03538449
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)NCc1cc(ccc1)CN
InChI:   InChI=1/C9H12N2O2/c10-5-7-2-1-3-8(4-7)6-11-9(12)13/h1-4,11H,5-6,10H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -0.86042  SlogP: 1.4457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901086  Sterimol/B1: 2.45573  Sterimol/B2: 2.51759  Sterimol/B3: 3.62531
  Sterimol/B4: 6.00713  Sterimol/L: 12.0966 
 
 Surface and Volume Properties
  Accessible surface: 394.523  Positive charged surface: 265.624  Negative charged surface: 128.899  Volume: 174.625
  Hydrophobic surface: 194.27  Hydrophilic surface: 200.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03538450
PUBCHEM-ZINC06092340