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ASINEX-ZINC03880361

 MMsINC code: MMs00291488
Type: Neutral
Formula: C16H7N3O3
SMILES:   Oc1c2c(c(N)c(C#N)c1C#N)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C16H7N3O3/c17-5-9-10(6-18)16(22)12-11(13(9)19)14(20)7-3-1-2-4-8(7)15(12)21/h1-4,22H,19H2

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Potential Energy
Epot(MMFF94)=91.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.25 g/mol  logS: -3.94579  SlogP: 1.49317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00842743  Sterimol/B1: 2.1868  Sterimol/B2: 2.53992  Sterimol/B3: 3.82728
  Sterimol/B4: 5.43898  Sterimol/L: 14.0157 
 
 Surface and Volume Properties
  Accessible surface: 456.826  Positive charged surface: 236.291  Negative charged surface: 220.535  Volume: 248.875
  Hydrophobic surface: 192.348  Hydrophilic surface: 264.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.