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BACHEM-ZINC02526274

 MMsINC code: MMs00483448
Type: Neutral
Formula: C12H17N3O4
SMILES:   O(Cc1ccccc1)C(=O)NC(C(O)C)C(=O)NN
InChI:   InChI=1/C12H17N3O4/c1-8(16)10(11(17)15-13)14-12(18)19-7-9-5-3-2-4-6-9/h2-6,8,10,16H,7,13H2,1H3,(H,14,18)(H,15,17)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.99099  SlogP: -0.0815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637943  Sterimol/B1: 2.48402  Sterimol/B2: 3.11998  Sterimol/B3: 3.81848
  Sterimol/B4: 6.75045  Sterimol/L: 16.1436 
 
 Surface and Volume Properties
  Accessible surface: 514.017  Positive charged surface: 325.009  Negative charged surface: 189.007  Volume: 249.375
  Hydrophobic surface: 286.892  Hydrophilic surface: 227.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.