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PUBCHEM-ZINC05479202

 MMsINC code: MMs03281036
Type: Neutral
Formula: C12H20N6O3
SMILES:   OC(CN(CCO)CCO)Cn1c2c(nc1)ncnc2N
InChI:   InChI=1/C12H20N6O3/c13-11-10-12(15-7-14-11)16-8-18(10)6-9(21)5-17(1-3-19)2-4-20/h7-9,19-21H,1-6H2,(H2,13,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.331 g/mol  logS: -0.68836  SlogP: -1.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938736  Sterimol/B1: 2.25852  Sterimol/B2: 3.26582  Sterimol/B3: 4.28479
  Sterimol/B4: 6.09051  Sterimol/L: 14.7899 
 
 Surface and Volume Properties
  Accessible surface: 500.041  Positive charged surface: 405.872  Negative charged surface: 94.169  Volume: 271.125
  Hydrophobic surface: 252.392  Hydrophilic surface: 247.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03281037
PUBCHEM-ZINC05479202