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PUBCHEM-ZINC00002607

 MMsINC code: MMs02625613
Type: Neutral
Formula: C11H12N2O2
SMILES:   Oc1ccc(cc1CO)Cc1[nH]cnc1
InChI:   InChI=1/C11H12N2O2/c14-6-9-3-8(1-2-11(9)15)4-10-5-12-7-13-10/h1-3,5,7,14-15H,4,6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=35.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.35402  SlogP: 1.46477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110126  Sterimol/B1: 2.88495  Sterimol/B2: 3.15425  Sterimol/B3: 3.6709
  Sterimol/B4: 6.23237  Sterimol/L: 11.8248 
 
 Surface and Volume Properties
  Accessible surface: 412.955  Positive charged surface: 308.595  Negative charged surface: 104.36  Volume: 196.5
  Hydrophobic surface: 268.648  Hydrophilic surface: 144.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02625614
PUBCHEM-ZINC00002607