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CHEMBLOCK-ZINC03902143

 MMsINC code: MMs00541022
Type: Neutral
Formula: C17H12N4O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H12N4O3/c1-10-2-4-14-15(6-10)20-17(19-14)12(9-18)7-11-8-13(21(23)24)3-5-16(11)22/h2-8,22H,1H3,(H,19,20)/b12-7+

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Potential Energy
Epot(MMFF94)=91.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.308 g/mol  logS: -5.17284  SlogP: 3.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190269  Sterimol/B1: 2.57272  Sterimol/B2: 3.52213  Sterimol/B3: 3.70318
  Sterimol/B4: 5.66614  Sterimol/L: 17.3801 
 
 Surface and Volume Properties
  Accessible surface: 549.742  Positive charged surface: 274.67  Negative charged surface: 275.072  Volume: 287.625
  Hydrophobic surface: 339.741  Hydrophilic surface: 210.001
 
 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.