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PUBCHEM-ZINC04096381

 MMsINC code: MMs03089897
Type: Neutral
Formula: C13H18N4O6
SMILES:   O=C1NC(=O)N=C2N(CC(O)C(O)C(O)CO)C(C)=C(N=C12)C
InChI:   InChI=1/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=85.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.309 g/mol  logS: -0.93301  SlogP: -2.2823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695724  Sterimol/B1: 2.19948  Sterimol/B2: 2.92229  Sterimol/B3: 3.66555
  Sterimol/B4: 8.87736  Sterimol/L: 15.0139 
 
 Surface and Volume Properties
  Accessible surface: 514.642  Positive charged surface: 326.406  Negative charged surface: 188.236  Volume: 277.125
  Hydrophobic surface: 213.146  Hydrophilic surface: 301.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: no related molecules available.