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PUBCHEM-ZINC01588042

 MMsINC code: MMs02815468
Type: Neutral
Formula: C12H20N6O2
SMILES:   OC(CN(CCO)CC)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H20N6O2/c1-2-17(3-4-19)5-9(20)6-18-8-16-10-11(13)14-7-15-12(10)18/h7-9,19-20H,2-6H2,1H3,(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)=65.2295 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: 0.0778982  Sterimol/B1: 2.77658  Sterimol/B2: 3.12651  Sterimol/B3: 3.58064
  Sterimol/B4: 6.49936  Sterimol/L: 15.1576 
 
 Surface and Volume Properties
  Accessible surface: 524.3  Positive charged surface: 433.088  Negative charged surface: 91.2114  Volume: 267.75
  Hydrophobic surface: 276.888  Hydrophilic surface: 247.412
 
 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


MMs02815469
PUBCHEM-ZINC01588042