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ASINEX-ZINC02144330

 MMsINC code: MMs00264239
Type: Neutral
Formula: C13H18N4O2
SMILES:   O(CCNC(=O)Nc1cc2nc(n(c2cc1)C)C)C
InChI:   InChI=1/C13H18N4O2/c1-9-15-11-8-10(4-5-12(11)17(9)2)16-13(18)14-6-7-19-3/h4-5,8H,6-7H2,1-3H3,(H2,14,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -1.87683  SlogP: 2.00882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177669  Sterimol/B1: 2.45188  Sterimol/B2: 2.52361  Sterimol/B3: 3.00901
  Sterimol/B4: 5.53973  Sterimol/L: 17.5375 
 
 Surface and Volume Properties
  Accessible surface: 527.543  Positive charged surface: 405.036  Negative charged surface: 122.507  Volume: 256.875
  Hydrophobic surface: 431.258  Hydrophilic surface: 96.285
 
 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.