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NCID-ZINC05832221

 MMsINC code: MMs02503873
Type: Neutral
Formula: C16H20N4O6
SMILES:   O(C)c1ccc(cc1)\C=C/1\N/C(/NC\1=O)=N/N=C\C(O)C(O)C(O)CO
InChI:   InChI=1/C16H20N4O6/c1-26-10-4-2-9(3-5-10)6-11-15(25)19-16(18-11)20-17-7-12(22)14(24)13(23)8-21/h2-7,12-14,21-24H,8H2,1H3,(H2,18,19,20,25)/b11-6+,17-7-/t12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=121.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.358 g/mol  logS: -2.05398  SlogP: -1.8277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325236  Sterimol/B1: 3.10414  Sterimol/B2: 3.27422  Sterimol/B3: 4.09434
  Sterimol/B4: 5.06587  Sterimol/L: 21.3599 
 
 Surface and Volume Properties
  Accessible surface: 628.407  Positive charged surface: 447.958  Negative charged surface: 180.449  Volume: 323.125
  Hydrophobic surface: 341.92  Hydrophilic surface: 286.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.