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IBS-ZINC02232170

 MMsINC code: MMs01810706
Type: Tautomer
Formula: C18H21N5
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)C)C)-c1ccccc1
InChI:   InChI=1/C18H21N5/c1-14-12-17(22-10-8-21(2)9-11-22)23-18(20-14)16(13-19-23)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -3.63636  SlogP: 2.7019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507532  Sterimol/B1: 1.97064  Sterimol/B2: 3.32049  Sterimol/B3: 3.64644
  Sterimol/B4: 8.38427  Sterimol/L: 17.3514 
 
 Surface and Volume Properties
  Accessible surface: 566.129  Positive charged surface: 423.754  Negative charged surface: 142.375  Volume: 310.25
  Hydrophobic surface: 534.281  Hydrophilic surface: 31.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01810705
IBS-ZINC02232170