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ACROSORGANICS-ZINC00404427

 MMsINC code: MMs00007746
Type: Neutral
Formula: C9H7NO
SMILES:   Oc1c2c(ccc1)cncc2
InChI:   InChI=1/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.161 g/mol  logS: -1.64267  SlogP: 1.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856728  Sterimol/B1: 2.18216  Sterimol/B2: 2.19022  Sterimol/B3: 3.3396
  Sterimol/B4: 5.20087  Sterimol/L: 9.69374 
 
 Surface and Volume Properties
  Accessible surface: 316.19  Positive charged surface: 201.838  Negative charged surface: 103.28  Volume: 142.25
  Hydrophobic surface: 254.694  Hydrophilic surface: 61.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.