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NCID-ZINC05496184

 MMsINC code: MMs02467595
Type: Neutral
Formula: C19H17ClN4O4
SMILES:   Clc1cc2nc3c(nc2cc1)n(nc3C(O)C(O)C(O)CO)-c1ccccc1
InChI:   InChI=1/C19H17ClN4O4/c20-10-6-7-12-13(8-10)21-16-15(18(28)17(27)14(26)9-25)23-24(19(16)22-12)11-4-2-1-3-5-11/h1-8,14,17-18,25-28H,9H2/t14-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=147.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.822 g/mol  logS: -3.94114  SlogP: 1.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571118  Sterimol/B1: 2.6407  Sterimol/B2: 2.79837  Sterimol/B3: 4.35642
  Sterimol/B4: 12.9513  Sterimol/L: 15.6809 
 
 Surface and Volume Properties
  Accessible surface: 647.224  Positive charged surface: 349.722  Negative charged surface: 297.502  Volume: 348.5
  Hydrophobic surface: 453.93  Hydrophilic surface: 193.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.