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NCID-ZINC01653637

 MMsINC code: MMs02292624
Type: Neutral
Formula: C12H17N3O5
SMILES:   O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1C
InChI:   InChI=1/C12H17N3O5/c1-6-4-14(12(17)13-11(6)16)10-3-8-9(20-10)5-19-7(2)15(8)18/h4,7-10,18H,3,5H2,1-2H3,(H,13,16,17)/t7-,8+,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -0.76774  SlogP: -0.007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266268  Sterimol/B1: 2.22309  Sterimol/B2: 3.55768  Sterimol/B3: 4.30317
  Sterimol/B4: 6.74621  Sterimol/L: 11.4987 
 
 Surface and Volume Properties
  Accessible surface: 457.522  Positive charged surface: 301.603  Negative charged surface: 155.919  Volume: 242
  Hydrophobic surface: 261.491  Hydrophilic surface: 196.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.