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NCID-ZINC00001469

 MMsINC code: MMs02212712
Type: Neutral
Formula: C9H13ClFN3O2
SMILES:   ClCCN(CCF)C=1C(=O)NC(=O)NC=1C
InChI:   InChI=1/C9H13ClFN3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)

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Potential Energy
Epot(MMFF94)=42.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.673 g/mol  logS: -1.77162  SlogP: 0.5676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.420721  Sterimol/B1: 2.31637  Sterimol/B2: 3.31775  Sterimol/B3: 5.66903
  Sterimol/B4: 6.13674  Sterimol/L: 10.7496 
 
 Surface and Volume Properties
  Accessible surface: 421.02  Positive charged surface: 221.074  Negative charged surface: 199.946  Volume: 211
  Hydrophobic surface: 164.072  Hydrophilic surface: 256.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.