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NCID-ZINC00399550

 MMsINC code: MMs02216081
Type: Tautomer
Formula: C7H10N6
SMILES:   [nH]1c2nc(nc(N)c2nc1)N(C)C
InChI:   InChI=1/C7H10N6/c1-13(2)7-11-5(8)4-6(12-7)10-3-9-4/h3H,1-2H3,(H3,8,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -2.03323  SlogP: 0.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210455  Sterimol/B1: 2.37505  Sterimol/B2: 2.51403  Sterimol/B3: 3.8318
  Sterimol/B4: 5.05881  Sterimol/L: 11.5841 
 
 Surface and Volume Properties
  Accessible surface: 369.919  Positive charged surface: 337.282  Negative charged surface: 32.6378  Volume: 163.875
  Hydrophobic surface: 226.427  Hydrophilic surface: 143.492
 
 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:


MMs02216080
NCID-ZINC00399550