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ASINEX-ZINC04587807

 MMsINC code: MMs00354024
Type: Neutral
Formula: C17H17N5O4
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)\C=C(/NNC(=O)Nc1ccccc1)\C
InChI:   InChI=1/C17H17N5O4/c1-12(20-21-17(24)19-13-5-3-2-4-6-13)11-16(23)18-14-7-9-15(10-8-14)22(25)26/h2-11,20H,1H3,(H,18,23)(H2,19,21,24)/b12-11-

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Potential Energy
Epot(MMFF94)=105.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.354 g/mol  logS: -4.49087  SlogP: 2.7634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280194  Sterimol/B1: 2.0901  Sterimol/B2: 2.55039  Sterimol/B3: 3.17472
  Sterimol/B4: 10.9946  Sterimol/L: 16.1716 
 
 Surface and Volume Properties
  Accessible surface: 615.844  Positive charged surface: 306.281  Negative charged surface: 309.562  Volume: 318.125
  Hydrophobic surface: 434.008  Hydrophilic surface: 181.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs00354025
ASINEX-ZINC04587807