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ASINEX-ZINC04733010

 MMsINC code: MMs00367529
Type: Neutral
Formula: C18H19N5O3
SMILES:   O1CCN(CC1)C(=O)c1nc2n(n1)C(=O)C(Cc1ccccc1)=C(N2)C
InChI:   InChI=1/C18H19N5O3/c1-12-14(11-13-5-3-2-4-6-13)16(24)23-18(19-12)20-15(21-23)17(25)22-7-9-26-10-8-22/h2-6H,7-11H2,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -3.39287  SlogP: 1.33287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513149  Sterimol/B1: 2.38707  Sterimol/B2: 3.6934  Sterimol/B3: 3.91467
  Sterimol/B4: 7.69206  Sterimol/L: 17.3539 
 
 Surface and Volume Properties
  Accessible surface: 582.13  Positive charged surface: 390.969  Negative charged surface: 191.161  Volume: 323
  Hydrophobic surface: 430.362  Hydrophilic surface: 151.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.