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PUBCHEM-ZINC00436052

 MMsINC code: MMs02683396
Type: Neutral
Formula: C15H18N4O2
SMILES:   O=C(NC(C)C)c1cnn(c1NC(=O)C)-c1ccccc1
InChI:   InChI=1/C15H18N4O2/c1-10(2)17-15(21)13-9-16-19(14(13)18-11(3)20)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,17,21)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.86005  SlogP: 1.9689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566522  Sterimol/B1: 2.06903  Sterimol/B2: 4.57278  Sterimol/B3: 4.67626
  Sterimol/B4: 4.79881  Sterimol/L: 16.0494 
 
 Surface and Volume Properties
  Accessible surface: 539.495  Positive charged surface: 340.372  Negative charged surface: 199.123  Volume: 280.125
  Hydrophobic surface: 420.086  Hydrophilic surface: 119.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.