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OTAVA-ZINC00055867

 MMsINC code: MMs02553602
Type: Neutral
Formula: C15H18N4O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C15H18N4O3/c1-9-13(10(2)18-17-9)5-6-15(22)19-16-8-11-3-4-12(20)7-14(11)21/h3-4,7-8,20-21H,5-6H2,1-2H3,(H,17,18)(H,19,22)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.334 g/mol  logS: -1.82046  SlogP: 1.52061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574259  Sterimol/B1: 2.09691  Sterimol/B2: 3.67011  Sterimol/B3: 4.17032
  Sterimol/B4: 7.21188  Sterimol/L: 18.2055 
 
 Surface and Volume Properties
  Accessible surface: 569.779  Positive charged surface: 375.976  Negative charged surface: 193.803  Volume: 287.5
  Hydrophobic surface: 341.439  Hydrophilic surface: 228.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.