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PUBCHEM-ZINC06185780

 MMsINC code: MMs03586873
Type: Neutral
Formula: C16H14N4O4
SMILES:   OC1(N(NC(C1)=C)C(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1
InChI:   InChI=1/C16H14N4O4/c1-11-10-16(22,13-6-8-17-9-7-13)19(18-11)15(21)12-2-4-14(5-3-12)20(23)24/h2-9,18,22H,1,10H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=126.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.312 g/mol  logS: -2.86826  SlogP: 2.0108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137584  Sterimol/B1: 2.097  Sterimol/B2: 4.0242  Sterimol/B3: 4.32523
  Sterimol/B4: 8.1364  Sterimol/L: 15.3823 
 
 Surface and Volume Properties
  Accessible surface: 529.876  Positive charged surface: 282.388  Negative charged surface: 247.488  Volume: 287.375
  Hydrophobic surface: 335.596  Hydrophilic surface: 194.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.