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PUBCHEM-ZINC03176596

 MMsINC code: MMs03005372
Type: Tautomer
Formula: C14H11N5O3
SMILES:   O=C1NN=C(C)C1C(C(C#N)C#N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H11N5O3/c1-8-12(14(20)18-17-8)13(10(6-15)7-16)9-3-2-4-11(5-9)19(21)22/h2-5,10,12-13H,1H3,(H,18,20)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=83.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.274 g/mol  logS: -3.21921  SlogP: 1.46367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.458335  Sterimol/B1: 2.35307  Sterimol/B2: 3.22135  Sterimol/B3: 5.47734
  Sterimol/B4: 8.16432  Sterimol/L: 12.8522 
 
 Surface and Volume Properties
  Accessible surface: 476.08  Positive charged surface: 206.878  Negative charged surface: 269.202  Volume: 255.875
  Hydrophobic surface: 179.923  Hydrophilic surface: 296.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03005371
PUBCHEM-ZINC03176596