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ASINEX-ZINC04850355

 MMsINC code: MMs00381679
Type: Tautomer
Formula: C17H27N7
SMILES:   n1nnn(C(CC)(C)C)c1CN1CCN(CC1)Cc1ccncc1
InChI:   InChI=1/C17H27N7/c1-4-17(2,3)24-16(19-20-21-24)14-23-11-9-22(10-12-23)13-15-5-7-18-8-6-15/h5-8H,4,9-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.452 g/mol  logS: -0.67263  SlogP: 2.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919803  Sterimol/B1: 2.18816  Sterimol/B2: 3.67842  Sterimol/B3: 5.56258
  Sterimol/B4: 5.88491  Sterimol/L: 17.0841 
 
 Surface and Volume Properties
  Accessible surface: 583.883  Positive charged surface: 420.055  Negative charged surface: 129.455  Volume: 334.5
  Hydrophobic surface: 475.631  Hydrophilic surface: 108.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00381678
ASINEX-ZINC04850355