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PUBCHEM-ZINC02005702

 MMsINC code: MMs02846052
Type: Neutral
Formula: C10H12N2O2
SMILES:   Oc1c2[nH]cc(c2ccc1O)CCN
InChI:   InChI=1/C10H12N2O2/c11-4-3-6-5-12-9-7(6)1-2-8(13)10(9)14/h1-2,5,12-14H,3-4,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -0.67727  SlogP: 1.08027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471281  Sterimol/B1: 2.59831  Sterimol/B2: 2.93446  Sterimol/B3: 2.99676
  Sterimol/B4: 5.70105  Sterimol/L: 12.3636 
 
 Surface and Volume Properties
  Accessible surface: 399.689  Positive charged surface: 276.948  Negative charged surface: 117.457  Volume: 183.625
  Hydrophobic surface: 192.58  Hydrophilic surface: 207.109
 
 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


MMs02846053
PUBCHEM-ZINC02005702