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IBS-ZINC02307123

 MMsINC code: MMs01828647
Type: Neutral
Formula: C13H16N4O
SMILES:   Oc1ccccc1-c1nc(cc(n1)NCCN)C
InChI:   InChI=1/C13H16N4O/c1-9-8-12(15-7-6-14)17-13(16-9)10-4-2-3-5-11(10)18/h2-5,8,18H,6-7,14H2,1H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -2.72392  SlogP: 1.52822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134784  Sterimol/B1: 1.969  Sterimol/B2: 2.34561  Sterimol/B3: 2.50729
  Sterimol/B4: 8.5624  Sterimol/L: 15.4883 
 
 Surface and Volume Properties
  Accessible surface: 497.526  Positive charged surface: 349.684  Negative charged surface: 142.25  Volume: 241
  Hydrophobic surface: 342.901  Hydrophilic surface: 154.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01828648
IBS-ZINC02307123