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PUBCHEM-ZINC05499506

 MMsINC code: MMs03287826
Type: Neutral
Formula: C12H20N6O2
SMILES:   OC(CN(CCO)CC)Cn1c2c(nc1)ncnc2N
InChI:   InChI=1/C12H20N6O2/c1-2-17(3-4-19)5-9(20)6-18-8-16-12-10(18)11(13)14-7-15-12/h7-9,19-20H,2-6H2,1H3,(H2,13,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.332 g/mol  logS: -1.21811  SlogP: -0.65  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896925  Sterimol/B1: 2.51881  Sterimol/B2: 2.6925  Sterimol/B3: 3.97536
  Sterimol/B4: 6.84124  Sterimol/L: 14.5601 
 
 Surface and Volume Properties
  Accessible surface: 494.927  Positive charged surface: 395.14  Negative charged surface: 99.7867  Volume: 265.5
  Hydrophobic surface: 259.906  Hydrophilic surface: 235.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03287827
PUBCHEM-ZINC05499506