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PUBCHEM-ZINC00583612

 MMsINC code: MMs02710425
Type: Neutral
Formula: C16H14N4O4
SMILES:   O1C=2NC(=O)NC(=O)C=2C(C(C#N)=C1N)c1ccc(OCC)cc1
InChI:   InChI=1/C16H14N4O4/c1-2-23-9-5-3-8(4-6-9)11-10(7-17)13(18)24-15-12(11)14(21)19-16(22)20-15/h3-6,11H,2,18H2,1H3,(H2,19,20,21,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=11.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.312 g/mol  logS: -4.05448  SlogP: 0.943984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180886  Sterimol/B1: 2.75018  Sterimol/B2: 4.99935  Sterimol/B3: 5.29699
  Sterimol/B4: 6.39514  Sterimol/L: 13.8815 
 
 Surface and Volume Properties
  Accessible surface: 542.948  Positive charged surface: 332.769  Negative charged surface: 210.179  Volume: 286.625
  Hydrophobic surface: 244.334  Hydrophilic surface: 298.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.