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PUBCHEM-ZINC05368904

 MMsINC code: MMs03249571
Type: Neutral
Formula: C10H13N3O3
SMILES:   OC(=O)CCC(=O)N(CCC#N)CCC#N
InChI:   InChI=1/C10H13N3O3/c11-5-1-7-13(8-2-6-12)9(14)3-4-10(15)16/h1-4,7-8H2,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.43871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.232 g/mol  logS: 0.06462  SlogP: 0.507168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824377  Sterimol/B1: 2.34114  Sterimol/B2: 2.98767  Sterimol/B3: 3.50384
  Sterimol/B4: 8.0939  Sterimol/L: 14.2671 
 
 Surface and Volume Properties
  Accessible surface: 452.701  Positive charged surface: 281.59  Negative charged surface: 171.11  Volume: 213
  Hydrophobic surface: 168.826  Hydrophilic surface: 283.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03249572
PUBCHEM-ZINC05368904