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PUBCHEM-ZINC05853019

 MMsINC code: MMs03417940
Type: Neutral
Formula: C12H18N6O2
SMILES:   O(CCOC)Cn1c2ncnc(N)c2c(C(=N)C)c1N
InChI:   InChI=1/C12H18N6O2/c1-7(13)8-9-10(14)16-5-17-12(9)18(11(8)15)6-20-4-3-19-2/h5,13H,3-4,6,15H2,1-2H3,(H2,14,16,17)/b13-7-

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Potential Energy
Epot(MMFF94)=58.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.316 g/mol  logS: -2.2768  SlogP: 0.87037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157333  Sterimol/B1: 2.23613  Sterimol/B2: 5.09344  Sterimol/B3: 5.19089
  Sterimol/B4: 5.69826  Sterimol/L: 14.016 
 
 Surface and Volume Properties
  Accessible surface: 536.323  Positive charged surface: 423.128  Negative charged surface: 109.443  Volume: 264
  Hydrophobic surface: 311.217  Hydrophilic surface: 225.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03417941
PUBCHEM-ZINC05853019