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NCID-ZINC01571985

 MMsINC code: MMs02231876
Type: Neutral
Formula: C8H10ClN3O5
SMILES:   ClC1C(O)C(OC1N1N=CC(=O)NC1=O)CO
InChI:   InChI=1/C8H10ClN3O5/c9-5-6(15)3(2-13)17-7(5)12-8(16)11-4(14)1-10-12/h1,3,5-7,13,15H,2H2,(H,11,14,16)/t3-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=58.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.637 g/mol  logS: -0.80614  SlogP: -1.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154224  Sterimol/B1: 2.42042  Sterimol/B2: 3.52895  Sterimol/B3: 5.17611
  Sterimol/B4: 5.90162  Sterimol/L: 12.3061 
 
 Surface and Volume Properties
  Accessible surface: 422.845  Positive charged surface: 250.485  Negative charged surface: 172.36  Volume: 199.625
  Hydrophobic surface: 111.593  Hydrophilic surface: 311.252
 
 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: no related molecules available.