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ASINEX-ZINC00819537

 MMsINC code: MMs00180511
Type: Neutral
Formula: C19H14N4O4
SMILES:   O1c2cc(ccc2OC1)C=1N(c2nc(cn2C=1)-c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C19H14N4O4/c1-21-16(13-5-6-17-18(8-13)27-11-26-17)10-22-9-15(20-19(21)22)12-3-2-4-14(7-12)23(24)25/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=124.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.345 g/mol  logS: -5.80763  SlogP: 3.5924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188249  Sterimol/B1: 2.41454  Sterimol/B2: 2.90182  Sterimol/B3: 3.93436
  Sterimol/B4: 6.04975  Sterimol/L: 19.5697 
 
 Surface and Volume Properties
  Accessible surface: 595.018  Positive charged surface: 337.196  Negative charged surface: 257.823  Volume: 320.25
  Hydrophobic surface: 418.065  Hydrophilic surface: 176.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.