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PUBCHEM-ZINC03849238

 MMsINC code: MMs03077869
Type: Neutral
Formula: C16H17N3O3
SMILES:   Oc1c(cccc1CC=C)C1NC(Cc2nc[nH]c12)C(O)=O
InChI:   InChI=1/C16H17N3O3/c1-2-4-9-5-3-6-10(15(9)20)13-14-11(17-8-18-14)7-12(19-13)16(21)22/h2-3,5-6,8,12-13,19-20H,1,4,7H2,(H,17,18)(H,21,22)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -2.77926  SlogP: 1.62754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904343  Sterimol/B1: 3.36578  Sterimol/B2: 4.18124  Sterimol/B3: 5.03368
  Sterimol/B4: 5.10928  Sterimol/L: 15.5648 
 
 Surface and Volume Properties
  Accessible surface: 519.456  Positive charged surface: 348.569  Negative charged surface: 170.887  Volume: 280.375
  Hydrophobic surface: 312.099  Hydrophilic surface: 207.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.