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NCID-ZINC05437226

 MMsINC code: MMs02461813
Type: Neutral
Formula: C12H19N3O5
SMILES:   O1C(CO)C(O)CC1N1C=C(CN(C)C)C(=O)NC1=O
InChI:   InChI=1/C12H19N3O5/c1-14(2)4-7-5-15(12(19)13-11(7)18)10-3-8(17)9(6-16)20-10/h5,8-10,16-17H,3-4,6H2,1-2H3,(H,13,18,19)/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -0.18344  SlogP: -1.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740596  Sterimol/B1: 2.89567  Sterimol/B2: 3.78422  Sterimol/B3: 4.35894
  Sterimol/B4: 6.51906  Sterimol/L: 13.8811 
 
 Surface and Volume Properties
  Accessible surface: 504.313  Positive charged surface: 395.537  Negative charged surface: 108.776  Volume: 257
  Hydrophobic surface: 285.377  Hydrophilic surface: 218.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02461814
NCID-ZINC05437226