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CHEMSTAR-ZINC04112789

 MMsINC code: MMs01105458
Type: Tautomer
Formula: C9H11N7
SMILES:   n1c2c(n(NC(NC(N)=N)=N)c1)cccc2
InChI:   InChI=1/C9H11N7/c10-8(11)14-9(12)15-16-5-13-6-3-1-2-4-7(6)16/h1-5H,(H6,10,11,12,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.236 g/mol  logS: -2.56034  SlogP: -0.00236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303573  Sterimol/B1: 2.51069  Sterimol/B2: 3.20637  Sterimol/B3: 3.54626
  Sterimol/B4: 4.46918  Sterimol/L: 13.6079 
 
 Surface and Volume Properties
  Accessible surface: 423.934  Positive charged surface: 266.772  Negative charged surface: 157.162  Volume: 199.5
  Hydrophobic surface: 198.896  Hydrophilic surface: 225.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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:


MMs01105457
CHEMSTAR-ZINC04112789