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OTAVA-ZINC05610145

 MMsINC code: MMs02604714
Type: Neutral
Formula: C16H14N2O3
SMILES:   OC(=O)c1cnc2c(ccc3c2cccc3)c1NCCO
InChI:   InChI=1/C16H14N2O3/c19-8-7-17-15-12-6-5-10-3-1-2-4-11(10)14(12)18-9-13(15)16(20)21/h1-6,9,19H,7-8H2,(H,17,18)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.299 g/mol  logS: -3.41462  SlogP: 2.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277432  Sterimol/B1: 2.66756  Sterimol/B2: 2.79266  Sterimol/B3: 4.03936
  Sterimol/B4: 6.26636  Sterimol/L: 13.8078 
 
 Surface and Volume Properties
  Accessible surface: 492.712  Positive charged surface: 321.818  Negative charged surface: 155.311  Volume: 262.25
  Hydrophobic surface: 332.894  Hydrophilic surface: 159.818
 
 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


MMs02604715
OTAVA-ZINC05610145