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NANOSIN-ZINC04750495

 MMsINC code: MMs02211725
Type: Neutral
Formula: C20H14N4O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H14N4O3/c25-19-10-9-14(24(26)27)11-13(19)12-21-16-6-2-1-5-15(16)20-22-17-7-3-4-8-18(17)23-20/h1-12,25H,(H,22,23)/b21-12+

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Potential Energy
Epot(MMFF94)=109.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.357 g/mol  logS: -6.84326  SlogP: 4.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585846  Sterimol/B1: 2.81514  Sterimol/B2: 3.77429  Sterimol/B3: 3.84203
  Sterimol/B4: 10.7634  Sterimol/L: 15.7391 
 
 Surface and Volume Properties
  Accessible surface: 586.831  Positive charged surface: 312.331  Negative charged surface: 274.5  Volume: 324.5
  Hydrophobic surface: 442.341  Hydrophilic surface: 144.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.