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CHEMBLOCK-ZINC00066842

 MMsINC code: MMs00493255
Type: Tautomer
Formula: C10H12N6
SMILES:   N1N=C(N)\C(=N\Nc2ccc(cc2)C)\C1=N
InChI:   InChI=1/C10H12N6/c1-6-2-4-7(5-3-6)13-14-8-9(11)15-16-10(8)12/h2-5,13H,1H3,(H4,11,12,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.248 g/mol  logS: -3.01915  SlogP: 0.61559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00976244  Sterimol/B1: 2.20406  Sterimol/B2: 2.48475  Sterimol/B3: 3.90193
  Sterimol/B4: 4.75572  Sterimol/L: 13.8291 
 
 Surface and Volume Properties
  Accessible surface: 431.64  Positive charged surface: 260.459  Negative charged surface: 171.181  Volume: 205.25
  Hydrophobic surface: 219.502  Hydrophilic surface: 212.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00493254
CHEMBLOCK-ZINC00066842