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CHEMBRIDGE-ZINC02027074

 MMsINC code: MMs00700646
Type: Neutral
Formula: C10H12N2O3
SMILES:   OC(=O)CCCNC(=O)c1ccncc1
InChI:   InChI=1/C10H12N2O3/c13-9(14)2-1-5-12-10(15)8-3-6-11-7-4-8/h3-4,6-7H,1-2,5H2,(H,12,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -0.3524  SlogP: 0.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136436  Sterimol/B1: 2.37467  Sterimol/B2: 2.37636  Sterimol/B3: 2.8856
  Sterimol/B4: 5.28408  Sterimol/L: 15.3777 
 
 Surface and Volume Properties
  Accessible surface: 425.663  Positive charged surface: 293.461  Negative charged surface: 132.202  Volume: 193.625
  Hydrophobic surface: 268.507  Hydrophilic surface: 157.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00700647
CHEMBRIDGE-ZINC02027074