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CHEMBLOCK-ZINC04625587

 MMsINC code: MMs00565450
Type: Neutral
Formula: C16H19N5O
SMILES:   O=C(NCCCn1ccnc1)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C16H19N5O/c1-13-19-14-5-2-3-6-15(14)21(13)11-16(22)18-7-4-9-20-10-8-17-12-20/h2-3,5-6,8,10,12H,4,7,9,11H2,1H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -2.35779  SlogP: 2.28052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359331  Sterimol/B1: 2.22795  Sterimol/B2: 3.19979  Sterimol/B3: 3.36173
  Sterimol/B4: 8.25517  Sterimol/L: 18.1758 
 
 Surface and Volume Properties
  Accessible surface: 582.628  Positive charged surface: 404.14  Negative charged surface: 178.487  Volume: 294.125
  Hydrophobic surface: 480.463  Hydrophilic surface: 102.165
 
 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.