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CHEMBLOCK-ZINC03899510

 MMsINC code: MMs00540862
Type: Neutral
Formula: C17H12N4O3
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H12N4O3/c1-10-2-4-13-14(6-10)20-17(19-13)12(9-18)7-11-3-5-16(22)15(8-11)21(23)24/h2-8,22H,1H3,(H,19,20)/b12-7+

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Potential Energy
Epot(MMFF94)=91.8415 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: 0.0189387  Sterimol/B1: 2.44711  Sterimol/B2: 3.30449  Sterimol/B3: 3.44398
  Sterimol/B4: 6.47353  Sterimol/L: 17.742 
 
 Surface and Volume Properties
  Accessible surface: 556.725  Positive charged surface: 277.404  Negative charged surface: 279.321  Volume: 285.25
  Hydrophobic surface: 347.581  Hydrophilic surface: 209.144
 
 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.