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ASINEX-ZINC00203275

 MMsINC code: MMs00091610
Type: Neutral
Formula: C18H19N5O
SMILES:   O=C1NC(=NC2=C1CCCC2)Nc1nc(c2c(n1)c(ccc2)C)C
InChI:   InChI=1/C18H19N5O/c1-10-6-5-8-12-11(2)19-17(21-15(10)12)23-18-20-14-9-4-3-7-13(14)16(24)22-18/h5-6,8H,3-4,7,9H2,1-2H3,(H2,19,20,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -5.09488  SlogP: 2.97244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159909  Sterimol/B1: 2.84969  Sterimol/B2: 2.95285  Sterimol/B3: 2.95503
  Sterimol/B4: 6.95127  Sterimol/L: 16.1863 
 
 Surface and Volume Properties
  Accessible surface: 549.872  Positive charged surface: 378.155  Negative charged surface: 166.407  Volume: 310
  Hydrophobic surface: 417.41  Hydrophilic surface: 132.462
 
 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.