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CHEMDIV-ZINC06721358

 MMsINC code: MMs01000895
Type: Tautomer
Formula: C11H16N6
SMILES:   [nH]1c2ncnc(N3CCN(CC3)CC)c2nc1
InChI:   InChI=1/C11H16N6/c1-2-16-3-5-17(6-4-16)11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -2.08455  SlogP: 0.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554128  Sterimol/B1: 2.48585  Sterimol/B2: 3.7279  Sterimol/B3: 3.99548
  Sterimol/B4: 5.53663  Sterimol/L: 13.9072 
 
 Surface and Volume Properties
  Accessible surface: 446.992  Positive charged surface: 391.394  Negative charged surface: 55.5982  Volume: 224.5
  Hydrophobic surface: 307.441  Hydrophilic surface: 139.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01000893
CHEMDIV-ZINC06721358