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PUBCHEM-ZINC05564630

MMsINC code: MMs03308191

Type: Neutral
Formula: C18H16N4O4
SMILES:   Oc1n(c2c(cccc2)c1N=NC(=O)c1ncccc1)CC(OCC)=O
InChI:   InChI=1/C18H16N4O4/c1-2-26-15(23)11-22-14-9-4-3-7-12(14)16(18(22)25)20-21-17(24)13-8-5-6-10-19-13/h3-10,25H,2,11H2,1H3/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.35 g/mol  logS: -3.37241  SlogP: 3.4955  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327254  Sterimol/B1: 2.20889  Sterimol/B2: 2.57762  Sterimol/B3: 3.84861
  Sterimol/B4: 10.9147  Sterimol/L: 17.3661 
 
 Surface and Volume Properties
  Accessible surface: 623.804  Positive charged surface: 384.303  Negative charged surface: 234.294  Volume: 322.75
  Hydrophobic surface: 483.981  Hydrophilic surface: 139.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.