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PUBCHEM-ZINC06521383

 MMsINC code: MMs03779774
Type: Neutral
Formula: C11H13N3O4
SMILES:   O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)C#N
InChI:   InChI=1/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-2-7(3-12)8(5-15)18-9/h4,7-9,15H,2,5H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -0.6293  SlogP: -0.310916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137628  Sterimol/B1: 2.80754  Sterimol/B2: 3.58152  Sterimol/B3: 4.02505
  Sterimol/B4: 4.95393  Sterimol/L: 12.8604 
 
 Surface and Volume Properties
  Accessible surface: 437.999  Positive charged surface: 282.698  Negative charged surface: 155.301  Volume: 218.875
  Hydrophobic surface: 232.021  Hydrophilic surface: 205.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.