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ASINEX-ZINC04414444

 MMsINC code: MMs00334777
Type: Neutral
Formula: C16H18N6O
SMILES:   O1CCN(CC1)c1ccc(NC=2n3ncnc3N=C(C=2)C)cc1
InChI:   InChI=1/C16H18N6O/c1-12-10-15(22-16(19-12)17-11-18-22)20-13-2-4-14(5-3-13)21-6-8-23-9-7-21/h2-5,10-11,20H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.361 g/mol  logS: -3.52799  SlogP: 2.1312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925735  Sterimol/B1: 2.17366  Sterimol/B2: 3.16724  Sterimol/B3: 5.46267
  Sterimol/B4: 6.00523  Sterimol/L: 15.9256 
 
 Surface and Volume Properties
  Accessible surface: 548.069  Positive charged surface: 401.342  Negative charged surface: 146.727  Volume: 293
  Hydrophobic surface: 402.884  Hydrophilic surface: 145.185
 
 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.