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COMGENEX-ZINC04921942

 MMsINC code: MMs01169213
Type: Neutral
Formula: C19H16N4O4
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1cc([N+](=O)[O-])ccc1)-c1ccccc1
InChI:   InChI=1/C19H16N4O4/c24-19(14-8-4-9-15(12-14)23(25)26)22-11-5-10-16(22)18-20-17(21-27-18)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.361 g/mol  logS: -6.33438  SlogP: 3.7176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767999  Sterimol/B1: 3.60763  Sterimol/B2: 3.77808  Sterimol/B3: 4.20858
  Sterimol/B4: 7.37035  Sterimol/L: 17.7246 
 
 Surface and Volume Properties
  Accessible surface: 612.186  Positive charged surface: 309.191  Negative charged surface: 302.995  Volume: 325.25
  Hydrophobic surface: 460.121  Hydrophilic surface: 152.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.