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CHEMBLOCK-ZINC04499371

 MMsINC code: MMs00554677
Type: Neutral
Formula: C14H14N4O2
SMILES:   O=[N+]([O-])c1cc(N=Nc2ccc(N(C)C)cc2)ccc1
InChI:   InChI=1/C14H14N4O2/c1-17(2)13-8-6-11(7-9-13)15-16-12-4-3-5-14(10-12)18(19)20/h3-10H,1-2H3/b16-15+

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Potential Energy
Epot(MMFF94)=91.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -3.99532  SlogP: 4.0762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00482625  Sterimol/B1: 2.51329  Sterimol/B2: 2.51528  Sterimol/B3: 3.3794
  Sterimol/B4: 5.55477  Sterimol/L: 17.2359 
 
 Surface and Volume Properties
  Accessible surface: 514.295  Positive charged surface: 293.544  Negative charged surface: 220.751  Volume: 257.5
  Hydrophobic surface: 431.429  Hydrophilic surface: 82.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.