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NCID-ZINC01702705

 MMsINC code: MMs02331962
Type: Neutral
Formula: C12H17Cl2N3O4
SMILES:   ClCCN(CCCl)C1=CN(CCCC(O)=O)C(=O)NC1=O
InChI:   InChI=1/C12H17Cl2N3O4/c13-3-6-16(7-4-14)9-8-17(5-1-2-10(18)19)12(21)15-11(9)20/h8H,1-7H2,(H,18,19)(H,15,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.191 g/mol  logS: -1.88059  SlogP: 1.024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144084  Sterimol/B1: 4.089  Sterimol/B2: 4.21214  Sterimol/B3: 4.68827
  Sterimol/B4: 6.30662  Sterimol/L: 15.2186 
 
 Surface and Volume Properties
  Accessible surface: 561.394  Positive charged surface: 302.22  Negative charged surface: 259.175  Volume: 287.125
  Hydrophobic surface: 208.321  Hydrophilic surface: 353.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02331963
NCID-ZINC01702705