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NCID-ZINC05639817

 MMsINC code: MMs02481499
Type: Neutral
Formula: C11H16N6O6
SMILES:   O1C(CNC(=O)N(N=O)C)C(O)C(O)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C11H16N6O6/c1-16(15-22)10(20)13-4-5-7(18)8(19)9(23-5)17-3-2-6(12)14-11(17)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,13,20)(H2,12,14,21)/t5-,7+,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.285 g/mol  logS: -0.72209  SlogP: -1.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976798  Sterimol/B1: 2.83255  Sterimol/B2: 2.93173  Sterimol/B3: 4.36899
  Sterimol/B4: 6.54299  Sterimol/L: 15.5393 
 
 Surface and Volume Properties
  Accessible surface: 539.365  Positive charged surface: 360.682  Negative charged surface: 178.683  Volume: 267.375
  Hydrophobic surface: 300.076  Hydrophilic surface: 239.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.