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NCID-ZINC04429703

 MMsINC code: MMs02387677
Type: Neutral
Formula: C16H17ClN4O6
SMILES:   Clc1cc2N=C3C(=NC(=O)NC3=O)N(c2cc1C)CC(O)C(O)C(O)CO
InChI:   InChI=1/C16H17ClN4O6/c1-6-2-9-8(3-7(6)17)18-12-14(19-16(27)20-15(12)26)21(9)4-10(23)13(25)11(24)5-22/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=95.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.787 g/mol  logS: -3.02951  SlogP: -0.73578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671539  Sterimol/B1: 2.17155  Sterimol/B2: 2.81763  Sterimol/B3: 3.8413
  Sterimol/B4: 11.1282  Sterimol/L: 14.7417 
 
 Surface and Volume Properties
  Accessible surface: 583.304  Positive charged surface: 328.324  Negative charged surface: 254.98  Volume: 325.25
  Hydrophobic surface: 277.28  Hydrophilic surface: 306.024
 
 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.