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PUBCHEM-ZINC03176594

 MMsINC code: MMs03005370
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)=115.374 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: 0.341509  Sterimol/B1: 2.71214  Sterimol/B2: 3.33437  Sterimol/B3: 6.23
  Sterimol/B4: 6.73652  Sterimol/L: 12.8255 
 
 Surface and Volume Properties
  Accessible surface: 473.071  Positive charged surface: 196.359  Negative charged surface: 276.712  Volume: 255.875
  Hydrophobic surface: 170.366  Hydrophilic surface: 302.705
 
 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:


MMs03005369
PUBCHEM-ZINC03176594