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ENAMINE-ZINC04949791

 MMsINC code: MMs01569539
Type: Tautomer
Formula: C17H18N6
SMILES:   N=1N(CCC=1c1ccccc1)c1ccc(cc1)\C=N\NC(N)=N
InChI:   InChI=1/C17H18N6/c18-17(19)21-20-12-13-6-8-15(9-7-13)23-11-10-16(22-23)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H4,18,19,21)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.373 g/mol  logS: -3.94539  SlogP: 2.11797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00295886  Sterimol/B1: 2.38302  Sterimol/B2: 2.38811  Sterimol/B3: 3.36209
  Sterimol/B4: 5.34944  Sterimol/L: 20.5828 
 
 Surface and Volume Properties
  Accessible surface: 593.98  Positive charged surface: 378.613  Negative charged surface: 215.367  Volume: 306.125
  Hydrophobic surface: 396.479  Hydrophilic surface: 197.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01569538
ENAMINE-ZINC04949791