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NCID-ZINC05189218

 MMsINC code: MMs02447193
Type: Neutral
Formula: C12H14ClN3O4
SMILES:   ClCCN(N=O)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C12H14ClN3O4/c13-6-7-16(15-20)12(19)14-10(11(17)18)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.714 g/mol  logS: -2.62817  SlogP: 1.61407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177368  Sterimol/B1: 2.53858  Sterimol/B2: 3.6344  Sterimol/B3: 4.21424
  Sterimol/B4: 9.14737  Sterimol/L: 12.6473 
 
 Surface and Volume Properties
  Accessible surface: 514.408  Positive charged surface: 244.103  Negative charged surface: 270.305  Volume: 256.25
  Hydrophobic surface: 328.198  Hydrophilic surface: 186.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02447194
NCID-ZINC05189218