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PUBCHEM-ZINC01888741

 MMsINC code: MMs02828763
Type: Neutral
Formula: C10H17N3O4
SMILES:   OC(=O)C1N(CCC1)C(=O)CNC(=O)C(N)C
InChI:   InChI=1/C10H17N3O4/c1-6(11)9(15)12-5-8(14)13-4-2-3-7(13)10(16)17/h6-7H,2-5,11H2,1H3,(H,12,15)(H,16,17)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.263 g/mol  logS: -0.39648  SlogP: -1.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427303  Sterimol/B1: 2.71826  Sterimol/B2: 3.36487  Sterimol/B3: 3.62441
  Sterimol/B4: 5.08042  Sterimol/L: 14.1694 
 
 Surface and Volume Properties
  Accessible surface: 463.998  Positive charged surface: 325.935  Negative charged surface: 138.063  Volume: 224.625
  Hydrophobic surface: 232.638  Hydrophilic surface: 231.36
 
 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: no related molecules available.