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CHEMBRIDGE-ZINC04525705

 MMsINC code: MMs00770709
Type: Neutral
Formula: C15H17N3O4
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)C(=O)N1CCCCC1
InChI:   InChI=1/C15H17N3O4/c19-13(14(20)18-8-4-1-5-9-18)17-16-10-11-6-2-3-7-12(11)15(21)22/h2-3,6-7,10H,1,4-5,8-9H2,(H,17,19)(H,21,22)/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -2.56038  SlogP: 0.8474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178432  Sterimol/B1: 2.55995  Sterimol/B2: 3.00311  Sterimol/B3: 3.247
  Sterimol/B4: 7.10336  Sterimol/L: 16.7359 
 
 Surface and Volume Properties
  Accessible surface: 547.346  Positive charged surface: 363.789  Negative charged surface: 183.557  Volume: 280.125
  Hydrophobic surface: 355.885  Hydrophilic surface: 191.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00770710
CHEMBRIDGE-ZINC04525705