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PUBCHEM-ZINC06512948

 MMsINC code: MMs03777376
Type: Neutral
Formula: C13H19N3O3
SMILES:   OC(=O)C(NC(=O)NCc1ncccc1)CC(C)C
InChI:   InChI=1/C13H19N3O3/c1-9(2)7-11(12(17)18)16-13(19)15-8-10-5-3-4-6-14-10/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -1.82227  SlogP: 1.6465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0804823  Sterimol/B1: 2.51426  Sterimol/B2: 2.52827  Sterimol/B3: 4.53906
  Sterimol/B4: 7.47155  Sterimol/L: 15.0308 
 
 Surface and Volume Properties
  Accessible surface: 527.777  Positive charged surface: 354.962  Negative charged surface: 172.816  Volume: 258.75
  Hydrophobic surface: 330.629  Hydrophilic surface: 197.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03777377
PUBCHEM-ZINC06512948