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PUBCHEM-ZINC03176594

 MMsINC code: MMs03005369
Type: Neutral
Formula: C14H11N5O3
SMILES:   Oc1n[nH]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/h2-5,10,13H,1H3,(H2,17,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=70.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.274 g/mol  logS: -3.06256  SlogP: 2.12719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300814  Sterimol/B1: 2.2428  Sterimol/B2: 4.58609  Sterimol/B3: 4.88304
  Sterimol/B4: 6.40882  Sterimol/L: 12.1973 
 
 Surface and Volume Properties
  Accessible surface: 482.878  Positive charged surface: 208.179  Negative charged surface: 274.7  Volume: 260.5
  Hydrophobic surface: 172.595  Hydrophilic surface: 310.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03005370
PUBCHEM-ZINC03176594