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PUBCHEM-ZINC03643750

 MMsINC code: MMs03032299
Type: Neutral
Formula: C8H13N3O3
SMILES:   OC(=O)C(NC(C#N)C)CCC(=O)N
InChI:   InChI=1/C8H13N3O3/c1-5(4-9)11-6(8(13)14)2-3-7(10)12/h5-6,11H,2-3H2,1H3,(H2,10,12)(H,13,14)/t5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -0.42015  SlogP: -0.793216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12246  Sterimol/B1: 2.22353  Sterimol/B2: 2.25659  Sterimol/B3: 4.67667
  Sterimol/B4: 7.29995  Sterimol/L: 12.1138 
 
 Surface and Volume Properties
  Accessible surface: 407.73  Positive charged surface: 249.047  Negative charged surface: 158.684  Volume: 185
  Hydrophobic surface: 109.826  Hydrophilic surface: 297.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03032300
PUBCHEM-ZINC03643750