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CHEMSTAR-ZINC04014098

MMsINC code: MMs01086357

Type: Neutral
Formula: C18H14N4O5
SMILES:   O=C(Nc1c2c(ccc1)cccc2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC
InChI:   InChI=1/C18H14N4O5/c1-19-17-14(9-12(21(24)25)10-16(17)22(26)27)18(23)20-15-8-4-6-11-5-2-3-7-13(11)15/h2-10,19H,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=190.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.333 g/mol  logS: -6.60967  SlogP: 3.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308038  Sterimol/B1: 2.10082  Sterimol/B2: 2.56726  Sterimol/B3: 4.07038
  Sterimol/B4: 8.59494  Sterimol/L: 16.2352 
 
 Surface and Volume Properties
  Accessible surface: 568.413  Positive charged surface: 263.431  Negative charged surface: 294.735  Volume: 313.75
  Hydrophobic surface: 381.868  Hydrophilic surface: 186.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.