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IBS-ZINC00001558

 MMsINC code: MMs01728250
Type: Neutral
Formula: C14H16N4
SMILES:   n1c2c(c3n(cnc3c1N)CC(C)C)cccc2
InChI:   InChI=1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.31 g/mol  logS: -3.05002  SlogP: 3.0891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831463  Sterimol/B1: 3.12844  Sterimol/B2: 3.51739  Sterimol/B3: 4.31155
  Sterimol/B4: 6.165  Sterimol/L: 11.6048 
 
 Surface and Volume Properties
  Accessible surface: 451.888  Positive charged surface: 303.182  Negative charged surface: 143.984  Volume: 238.875
  Hydrophobic surface: 295.836  Hydrophilic surface: 156.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01728251
IBS-ZINC00001558