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ENAMINE-ZINC02664125

 MMsINC code: MMs01284141
Type: Neutral
Formula: C16H16N4O4
SMILES:   o1nc(NC(=O)CN2C(=O)C(NC2=O)Cc2ccccc2)cc1C
InChI:   InChI=1/C16H16N4O4/c1-10-7-13(19-24-10)18-14(21)9-20-15(22)12(17-16(20)23)8-11-5-3-2-4-6-11/h2-7,12H,8-9H2,1H3,(H,17,23)(H,18,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -3.13129  SlogP: 1.08459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544917  Sterimol/B1: 2.20033  Sterimol/B2: 3.66796  Sterimol/B3: 4.26665
  Sterimol/B4: 6.75462  Sterimol/L: 17.8369 
 
 Surface and Volume Properties
  Accessible surface: 576.442  Positive charged surface: 317.639  Negative charged surface: 258.803  Volume: 293.75
  Hydrophobic surface: 395.757  Hydrophilic surface: 180.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.