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NCID-ZINC04428748

 MMsINC code: MMs02387005
Type: Tautomer
Formula: C8H12N6
SMILES:   [nH]1c2nc(nc(NC)c2nc1)N(C)C
InChI:   InChI=1/C8H12N6/c1-9-6-5-7(11-4-10-5)13-8(12-6)14(2)3/h4H,1-3H3,(H2,9,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -2.10881  SlogP: 0.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311951  Sterimol/B1: 2.32612  Sterimol/B2: 2.51237  Sterimol/B3: 2.51279
  Sterimol/B4: 8.14666  Sterimol/L: 11.1079 
 
 Surface and Volume Properties
  Accessible surface: 402.344  Positive charged surface: 379.491  Negative charged surface: 22.8532  Volume: 185.125
  Hydrophobic surface: 302.185  Hydrophilic surface: 100.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs02387004
NCID-ZINC04428748