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PUBCHEM-ZINC06205292

 MMsINC code: MMs03613004
Type: Neutral
Formula: C14H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(N(CC)CC)c2nc1)N
InChI:   InChI=1/C14H22N6O4/c1-3-19(4-2)11-8-12(18-14(15)17-11)20(6-16-8)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,3-5H2,1-2H3,(H2,15,17,18)/t7-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.368 g/mol  logS: -2.14625  SlogP: -1.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607477  Sterimol/B1: 2.44113  Sterimol/B2: 4.63624  Sterimol/B3: 4.71416
  Sterimol/B4: 6.28104  Sterimol/L: 14.5296 
 
 Surface and Volume Properties
  Accessible surface: 570.331  Positive charged surface: 439.052  Negative charged surface: 131.279  Volume: 305.25
  Hydrophobic surface: 262.917  Hydrophilic surface: 307.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03613005
PUBCHEM-ZINC06205292