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NCID-ZINC01592320

 MMsINC code: MMs02246904
Type: Neutral
Formula: C11H15N3O6
SMILES:   O1C(COC(=O)N)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,15H,2,4H2,1H3,(H2,12,17)(H,13,16,18)/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.42194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.256 g/mol  logS: -0.85083  SlogP: -0.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661437  Sterimol/B1: 2.09178  Sterimol/B2: 2.60195  Sterimol/B3: 3.74063
  Sterimol/B4: 8.42368  Sterimol/L: 13.922 
 
 Surface and Volume Properties
  Accessible surface: 497.597  Positive charged surface: 330.334  Negative charged surface: 167.263  Volume: 240.75
  Hydrophobic surface: 209.751  Hydrophilic surface: 287.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.