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PUBCHEM-ZINC01704405

 MMsINC code: MMs02818907
Type: Neutral
Formula: C12H20N6O
SMILES:   OC(CN(CC)CC)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H20N6O/c1-3-17(4-2)5-9(19)6-18-8-16-10-11(13)14-7-15-12(10)18/h7-9,19H,3-6H2,1-2H3,(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)=57.8231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.333 g/mol  logS: -1.74786  SlogP: 0.3776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670506  Sterimol/B1: 2.28024  Sterimol/B2: 4.25352  Sterimol/B3: 4.51402
  Sterimol/B4: 5.12353  Sterimol/L: 15.7442 
 
 Surface and Volume Properties
  Accessible surface: 508.488  Positive charged surface: 404.789  Negative charged surface: 103.699  Volume: 258.75
  Hydrophobic surface: 276.641  Hydrophilic surface: 231.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02818908
PUBCHEM-ZINC01704405