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PUBCHEM-ZINC04993214

 MMsINC code: MMs03188125
Type: Neutral
Formula: C13H16N4O
SMILES:   O(CCC)c1ccc(cc1)-c1cnc(nc1N)N
InChI:   InChI=1/C13H16N4O/c1-2-7-18-10-5-3-9(4-6-10)11-8-16-13(15)17-12(11)14/h3-6,8H,2,7H2,1H3,(H4,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -3.64824  SlogP: 2.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029335  Sterimol/B1: 2.5455  Sterimol/B2: 3.25491  Sterimol/B3: 3.31627
  Sterimol/B4: 5.00032  Sterimol/L: 17.2433 
 
 Surface and Volume Properties
  Accessible surface: 491.938  Positive charged surface: 350.637  Negative charged surface: 137.328  Volume: 240.125
  Hydrophobic surface: 293.994  Hydrophilic surface: 197.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.