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SIAL-ZINC05318707

 MMsINC code: MMs03929690
Type: Neutral
Formula: C21H16N6O4
SMILES:   O(C(C)C)c1ccc([N+](=O)[O-])cc1C(=O)NC1=Nc2n(C=C1C#N)c1c(n2)c
ccc1
InChI:   InChI=1/C21H16N6O4/c1-12(2)31-18-8-7-14(27(29)30)9-15(18)20(28)24-19-13(10-22)11-26-17-6-4-3-5-16(17)23-21(26)25-19/h3-9,11-12H,1-2H3,(H,23,24,25,28)

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Potential Energy
Epot(MMFF94)=125.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.397 g/mol  logS: -7.0558  SlogP: 3.56978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014428  Sterimol/B1: 2.15011  Sterimol/B2: 3.19727  Sterimol/B3: 4.422
  Sterimol/B4: 9.49177  Sterimol/L: 17.7032 
 
 Surface and Volume Properties
  Accessible surface: 669.533  Positive charged surface: 338.769  Negative charged surface: 330.765  Volume: 367.125
  Hydrophobic surface: 391.683  Hydrophilic surface: 277.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.