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IBS-ZINC00130101

 MMsINC code: MMs01730433
Type: Tautomer
Formula: C10H15N7
SMILES:   [nH]1c2ncnc(N)c2nc1N1CCN(CC1)C
InChI:   InChI=1/C10H15N7/c1-16-2-4-17(5-3-16)10-14-7-8(11)12-6-13-9(7)15-10/h6H,2-5H2,1H3,(H3,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.279 g/mol  logS: -2.07996  SlogP: -0.3131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340036  Sterimol/B1: 2.69664  Sterimol/B2: 3.31973  Sterimol/B3: 3.83485
  Sterimol/B4: 4.02605  Sterimol/L: 14.1991 
 
 Surface and Volume Properties
  Accessible surface: 446.93  Positive charged surface: 396.803  Negative charged surface: 50.1265  Volume: 218.875
  Hydrophobic surface: 249.459  Hydrophilic surface: 197.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs01730432
IBS-ZINC00130101