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NCID-ZINC05372774

 MMsINC code: MMs02456532
Type: Neutral
Formula: C11H19N3O6
SMILES:   O1C(CO)C(O)C(O)C1N1CCC(NC1=O)NC(=O)C
InChI:   InChI=1/C11H19N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h6-10,15,17-18H,2-4H2,1H3,(H,12,16)(H,13,19)/t6-,7-,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.288 g/mol  logS: 0.5258  SlogP: -2.6971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902471  Sterimol/B1: 2.95668  Sterimol/B2: 4.25456  Sterimol/B3: 4.52089
  Sterimol/B4: 4.8439  Sterimol/L: 14.7152 
 
 Surface and Volume Properties
  Accessible surface: 496.76  Positive charged surface: 345.578  Negative charged surface: 151.182  Volume: 248.625
  Hydrophobic surface: 230.488  Hydrophilic surface: 266.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.