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PUBCHEM-ZINC03849232

 MMsINC code: MMs03077867
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9116 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: 0.145509  Sterimol/B1: 3.34403  Sterimol/B2: 4.04127  Sterimol/B3: 4.17858
  Sterimol/B4: 5.83252  Sterimol/L: 14.2076 
 
 Surface and Volume Properties
  Accessible surface: 516.827  Positive charged surface: 353.423  Negative charged surface: 163.404  Volume: 278.125
  Hydrophobic surface: 315.057  Hydrophilic surface: 201.77
 
 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.