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PUBCHEM-ZINC05549543

 MMsINC code: MMs03304174
Type: Neutral
Formula: C12H18N6O2
SMILES:   O1C(CO)C(N(C)C)CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H18N6O2/c1-17(2)7-3-9(20-8(7)4-19)18-6-16-10-11(13)14-5-15-12(10)18/h5-9,19H,3-4H2,1-2H3,(H2,13,14,15)/t7-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.316 g/mol  logS: -1.46742  SlogP: -0.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918866  Sterimol/B1: 2.52907  Sterimol/B2: 2.60563  Sterimol/B3: 4.84636
  Sterimol/B4: 6.91888  Sterimol/L: 13.7962 
 
 Surface and Volume Properties
  Accessible surface: 481.863  Positive charged surface: 401.134  Negative charged surface: 80.7294  Volume: 255
  Hydrophobic surface: 261.124  Hydrophilic surface: 220.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03304175
PUBCHEM-ZINC05549543