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PUBCHEM-ZINC02002799

 MMsINC code: MMs02844577
Type: Neutral
Formula: C10H12N2O2
SMILES:   Oc1c2c([nH]cc2CCN)c(O)cc1
InChI:   InChI=1/C10H12N2O2/c11-4-3-6-5-12-10-8(14)2-1-7(13)9(6)10/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)=32.0746 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: 0.0551927  Sterimol/B1: 2.55637  Sterimol/B2: 2.77578  Sterimol/B3: 2.83208
  Sterimol/B4: 6.49563  Sterimol/L: 11.9269 
 
 Surface and Volume Properties
  Accessible surface: 389.372  Positive charged surface: 268.467  Negative charged surface: 116.185  Volume: 182.75
  Hydrophobic surface: 197.569  Hydrophilic surface: 191.803
 
 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


MMs02844578
PUBCHEM-ZINC02002799