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PUBCHEM-ZINC06069507

 MMsINC code: MMs03522410
Type: Neutral
Formula: C12H16ClN3O5
SMILES:   ClCC(=O)NCC1OC(N2C=C(C)C(=O)NC2=O)CC1O
InChI:   InChI=1/C12H16ClN3O5/c1-6-5-16(12(20)15-11(6)19)10-2-7(17)8(21-10)4-14-9(18)3-13/h5,7-8,10,17H,2-4H2,1H3,(H,14,18)(H,15,19,20)/t7-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.729 g/mol  logS: -1.4333  SlogP: -0.7271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114454  Sterimol/B1: 2.46684  Sterimol/B2: 3.4635  Sterimol/B3: 5.09365
  Sterimol/B4: 6.93878  Sterimol/L: 16.2269 
 
 Surface and Volume Properties
  Accessible surface: 533.172  Positive charged surface: 319.812  Negative charged surface: 213.36  Volume: 265.5
  Hydrophobic surface: 259.02  Hydrophilic surface: 274.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.