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NCID-ZINC04973257

 MMsINC code: MMs02422174
Type: Neutral
Formula: C12H14N4O5
SMILES:   O1CC2OC(OC2C1c1n[nH]c2c1C(=O)NNC2=O)(C)C
InChI:   InChI=1/C12H14N4O5/c1-12(2)20-4-3-19-9(8(4)21-12)6-5-7(14-13-6)11(18)16-15-10(5)17/h4,8-9H,3H2,1-2H3,(H,13,14)(H,15,17)(H,16,18)/t4-,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.267 g/mol  logS: -2.08932  SlogP: -0.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150372  Sterimol/B1: 2.53657  Sterimol/B2: 3.08615  Sterimol/B3: 4.5504
  Sterimol/B4: 6.09727  Sterimol/L: 13.6496 
 
 Surface and Volume Properties
  Accessible surface: 480.124  Positive charged surface: 303.29  Negative charged surface: 176.834  Volume: 243
  Hydrophobic surface: 182.959  Hydrophilic surface: 297.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.