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IFLAB-ZINC00213922

 MMsINC code: MMs01977475
Type: Tautomer
Formula: C15H18N6
SMILES:   [nH]1c2ncnc(NCCN(Cc3ccccc3)C)c2nc1
InChI:   InChI=1/C15H18N6/c1-21(9-12-5-3-2-4-6-12)8-7-16-14-13-15(18-10-17-13)20-11-19-14/h2-6,10-11H,7-9H2,1H3,(H2,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.351 g/mol  logS: -3.24545  SlogP: 2.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567985  Sterimol/B1: 2.34349  Sterimol/B2: 4.35539  Sterimol/B3: 4.48821
  Sterimol/B4: 5.54135  Sterimol/L: 17.8289 
 
 Surface and Volume Properties
  Accessible surface: 545.24  Positive charged surface: 422.429  Negative charged surface: 122.812  Volume: 281.5
  Hydrophobic surface: 402.272  Hydrophilic surface: 142.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs01977473
IFLAB-ZINC00213922