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MAYBRIDGE-ZINC04336902

 MMsINC code: MMs02169014
Type: Neutral
Formula: C15H18N4O3
SMILES:   O(C)c1ccccc1\C=N\Nc1[nH]nc(C)c1C(OCC)=O
InChI:   InChI=1/C15H18N4O3/c1-4-22-15(20)13-10(2)17-19-14(13)18-16-9-11-7-5-6-8-12(11)21-3/h5-9H,4H2,1-3H3,(H2,17,18,19)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.334 g/mol  logS: -2.82692  SlogP: 2.34942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029991  Sterimol/B1: 2.11842  Sterimol/B2: 2.28585  Sterimol/B3: 4.76371
  Sterimol/B4: 8.06205  Sterimol/L: 16.0722 
 
 Surface and Volume Properties
  Accessible surface: 577.728  Positive charged surface: 380.642  Negative charged surface: 197.086  Volume: 289.25
  Hydrophobic surface: 443.443  Hydrophilic surface: 134.285
 
 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: no related molecules available.