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PUBCHEM-ZINC05602309

 MMsINC code: MMs03321115
Type: Neutral
Formula: C11H15N3O3
SMILES:   Oc1ccc(cc1)CC(N)C(=O)NNC(=O)C
InChI:   InChI=1/C11H15N3O3/c1-7(15)13-14-11(17)10(12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -1.21374  SlogP: -0.57073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330332  Sterimol/B1: 2.78181  Sterimol/B2: 3.2942  Sterimol/B3: 3.43695
  Sterimol/B4: 4.76402  Sterimol/L: 15.8635 
 
 Surface and Volume Properties
  Accessible surface: 467.452  Positive charged surface: 291.377  Negative charged surface: 176.075  Volume: 224.125
  Hydrophobic surface: 266.187  Hydrophilic surface: 201.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03321116
PUBCHEM-ZINC05602309