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CHEMSTAR-ZINC04084409

 MMsINC code: MMs01101067
Type: Neutral
Formula: C21H11N3O7
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc([N+]
(=O)[O-])cc1
InChI:   InChI=1/C21H11N3O7/c25-19(12-2-1-3-16(10-12)24(30)31)13-4-9-17-18(11-13)21(27)22(20(17)26)14-5-7-15(8-6-14)23(28)29/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.333 g/mol  logS: -7.41186  SlogP: 3.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194704  Sterimol/B1: 2.097  Sterimol/B2: 4.55394  Sterimol/B3: 4.92236
  Sterimol/B4: 6.79417  Sterimol/L: 18.6364 
 
 Surface and Volume Properties
  Accessible surface: 613.929  Positive charged surface: 233.593  Negative charged surface: 380.335  Volume: 340.125
  Hydrophobic surface: 358.164  Hydrophilic surface: 255.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.