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NCID-ZINC05215339

 MMsINC code: MMs02449530
Type: Neutral
Formula: C13H18N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1nccc2N(C)C
InChI:   InChI=1/C13H18N4O4/c1-16(2)8-3-4-14-12-7(8)5-15-17(12)13-11(20)10(19)9(6-18)21-13/h3-5,9-11,13,18-20H,6H2,1-2H3/t9-,10+,11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=153.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.311 g/mol  logS: -1.03253  SlogP: -0.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880929  Sterimol/B1: 2.65442  Sterimol/B2: 3.20518  Sterimol/B3: 4.16256
  Sterimol/B4: 5.88885  Sterimol/L: 14.6629 
 
 Surface and Volume Properties
  Accessible surface: 526.854  Positive charged surface: 431.486  Negative charged surface: 91.4313  Volume: 268
  Hydrophobic surface: 356.563  Hydrophilic surface: 170.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02449531
NCID-ZINC05215339