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CHEMBLOCK-ZINC00028976

 MMsINC code: MMs00485573
Type: Neutral
Formula: C18H23N5O
SMILES:   O(CC)c1cc2nc(nc(c2cc1)C)NC=1NC(=CC(N=1)(C)C)C
InChI:   InChI=1/C18H23N5O/c1-6-24-13-7-8-14-12(3)20-16(21-15(14)9-13)22-17-19-11(2)10-18(4,5)23-17/h7-10H,6H2,1-5H3,(H2,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -4.94721  SlogP: 3.39042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379967  Sterimol/B1: 2.02193  Sterimol/B2: 3.20338  Sterimol/B3: 3.861
  Sterimol/B4: 9.84853  Sterimol/L: 16.9358 
 
 Surface and Volume Properties
  Accessible surface: 602.64  Positive charged surface: 418.724  Negative charged surface: 178.38  Volume: 326.5
  Hydrophobic surface: 446.211  Hydrophilic surface: 156.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.