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ASINEX-ZINC02231650

 MMsINC code: MMs00266000
Type: Neutral
Formula: C17H20N4O
SMILES:   O(CCNC=1n2nc(C)c(c2N=C(C=1)C)-c1ccccc1)C
InChI:   InChI=1/C17H20N4O/c1-12-11-15(18-9-10-22-3)21-17(19-12)16(13(2)20-21)14-7-5-4-6-8-14/h4-8,11,18H,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -3.91471  SlogP: 2.99892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451118  Sterimol/B1: 2.00257  Sterimol/B2: 3.04771  Sterimol/B3: 3.70586
  Sterimol/B4: 9.25399  Sterimol/L: 17.409 
 
 Surface and Volume Properties
  Accessible surface: 587.178  Positive charged surface: 415.309  Negative charged surface: 171.869  Volume: 300.625
  Hydrophobic surface: 536.297  Hydrophilic surface: 50.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.