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NCID-ZINC01631274

 MMsINC code: MMs02276265
Type: Neutral
Formula: C8H10N2O2
SMILES:   O1c2cc(ccc2OC1)CNN
InChI:   InChI=1/C8H10N2O2/c9-10-4-6-1-2-7-8(3-6)12-5-11-7/h1-3,10H,4-5,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.98483  SlogP: 0.645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528169  Sterimol/B1: 2.49494  Sterimol/B2: 2.73142  Sterimol/B3: 2.85751
  Sterimol/B4: 4.85923  Sterimol/L: 12.3341 
 
 Surface and Volume Properties
  Accessible surface: 358.382  Positive charged surface: 253.863  Negative charged surface: 104.52  Volume: 155.5
  Hydrophobic surface: 198.605  Hydrophilic surface: 159.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.