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ASINEX-ZINC00174346

 MMsINC code: MMs00084332
Type: Neutral
Formula: C11H16N4O2
SMILES:   O=C(NCCN(C)C)c1ccc(nc1)\C=N\O
InChI:   InChI=1/C11H16N4O2/c1-15(2)6-5-12-11(16)9-3-4-10(8-14-17)13-7-9/h3-4,7-8,17H,5-6H2,1-2H3,(H,12,16)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -0.14501  SlogP: 0.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212358  Sterimol/B1: 2.37944  Sterimol/B2: 3.74222  Sterimol/B3: 3.79119
  Sterimol/B4: 4.89152  Sterimol/L: 16.8769 
 
 Surface and Volume Properties
  Accessible surface: 490.207  Positive charged surface: 376.667  Negative charged surface: 113.54  Volume: 232
  Hydrophobic surface: 324.755  Hydrophilic surface: 165.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00084333
ASINEX-ZINC00174346