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CHEMBRIDGE-ZINC00502635

 MMsINC code: MMs00630426
Type: Neutral
Formula: C11H16N6O
SMILES:   O1CCN(CC1)CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H16N6O/c12-10-9-11(14-7-13-10)17(8-15-9)2-1-16-3-5-18-6-4-16/h7-8H,1-6H2,(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.29 g/mol  logS: -1.58746  SlogP: 0.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071998  Sterimol/B1: 2.54001  Sterimol/B2: 3.05437  Sterimol/B3: 3.61172
  Sterimol/B4: 6.50248  Sterimol/L: 14.6041 
 
 Surface and Volume Properties
  Accessible surface: 471.197  Positive charged surface: 408.435  Negative charged surface: 62.7617  Volume: 231.875
  Hydrophobic surface: 301.485  Hydrophilic surface: 169.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00630427
CHEMBRIDGE-ZINC00502635