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PUBCHEM-ZINC00373890

 MMsINC code: MMs02666490
Type: Neutral
Formula: C14H18N4O3
SMILES:   O1CCN(CC1)c1c2nonc2c(NC(=O)C(C)C)cc1
InChI:   InChI=1/C14H18N4O3/c1-9(2)14(19)15-10-3-4-11(13-12(10)16-21-17-13)18-5-7-20-8-6-18/h3-4,9H,5-8H2,1-2H3,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.323 g/mol  logS: -2.67141  SlogP: 1.6539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718345  Sterimol/B1: 2.61264  Sterimol/B2: 4.02715  Sterimol/B3: 4.59039
  Sterimol/B4: 5.03482  Sterimol/L: 15.217 
 
 Surface and Volume Properties
  Accessible surface: 518.91  Positive charged surface: 374.973  Negative charged surface: 143.937  Volume: 267.25
  Hydrophobic surface: 327.614  Hydrophilic surface: 191.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.