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ENAMINE-ZINC03394050

 MMsINC code: MMs01415538
Type: Ionized
Formula: C17H15N4O4-
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(/C#N)\C(=O)[O-])CCC(=O)N
InChI:   InChI=1/C17H16N4O4/c1-25-14-4-2-11(3-5-14)16-13(8-12(9-18)17(23)24)10-21(20-16)7-6-15(19)22/h2-5,8,10H,6-7H2,1H3,(H2,19,22)(H,23,24)/p-1/b12-8+

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Potential Energy
Epot(MMFF94)=28.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.331 g/mol  logS: -3.4436  SlogP: 0.357384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704407  Sterimol/B1: 2.7434  Sterimol/B2: 2.77013  Sterimol/B3: 4.06035
  Sterimol/B4: 9.6815  Sterimol/L: 16.5626 
 
 Surface and Volume Properties
  Accessible surface: 607.633  Positive charged surface: 360.432  Negative charged surface: 247.201  Volume: 312.75
  Hydrophobic surface: 311.947  Hydrophilic surface: 295.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs01415537
ENAMINE-ZINC03394050