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ASINEX-ZINC04149625

 MMsINC code: MMs00310875
Type: Neutral
Formula: C21H14N4O5
SMILES:   Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])-c1[nH]c(c(n1)-c1ccccc1
)-c1ccccc1
InChI:   InChI=1/C21H14N4O5/c26-20-16(11-15(24(27)28)12-17(20)25(29)30)21-22-18(13-7-3-1-4-8-13)19(23-21)14-9-5-2-6-10-14/h1-12,26H,(H,22,23)

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Potential Energy
Epot(MMFF94)=144.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.366 g/mol  logS: -8.68363  SlogP: 4.9327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299187  Sterimol/B1: 2.76761  Sterimol/B2: 2.87964  Sterimol/B3: 3.25321
  Sterimol/B4: 9.39073  Sterimol/L: 15.303 
 
 Surface and Volume Properties
  Accessible surface: 634.152  Positive charged surface: 282.786  Negative charged surface: 351.366  Volume: 349.125
  Hydrophobic surface: 424.918  Hydrophilic surface: 209.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.