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NCID-ZINC01628229

 MMsINC code: MMs02274071
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)c1ccc(N(C(=O)N)C)cc1
InChI:   InChI=1/C9H10N2O3/c1-11(9(10)14)7-4-2-6(3-5-7)8(12)13/h2-5H,1H3,(H2,10,14)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -1.39759  SlogP: 0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735605  Sterimol/B1: 2.35311  Sterimol/B2: 2.61656  Sterimol/B3: 4.07475
  Sterimol/B4: 4.35623  Sterimol/L: 12.5982 
 
 Surface and Volume Properties
  Accessible surface: 384.334  Positive charged surface: 245.633  Negative charged surface: 138.701  Volume: 176.125
  Hydrophobic surface: 191.52  Hydrophilic surface: 192.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02274072
NCID-ZINC01628229