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NIH-ZINC00000563

 MMsINC code: MMs02520092
Type: Neutral
Formula: C7H10ClN3O3
SMILES:   ClCC(O)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=32.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.628 g/mol  logS: -1.53963  SlogP: 0.96582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12968  Sterimol/B1: 2.20467  Sterimol/B2: 2.66917  Sterimol/B3: 3.58491
  Sterimol/B4: 7.5895  Sterimol/L: 11.2941 
 
 Surface and Volume Properties
  Accessible surface: 384.83  Positive charged surface: 189.552  Negative charged surface: 195.278  Volume: 181.5
  Hydrophobic surface: 199.914  Hydrophilic surface: 184.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.