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NCID-ZINC05438874

 MMsINC code: MMs02462597
Type: Neutral
Formula: C13H16N8O4
SMILES:   O1C(C2OC(OC2C1n1c2N=C(NC(=O)c2nc1)N)(C)C)CN=[N+]=[N-]
InChI:   InChI=1/C13H16N8O4/c1-13(2)24-7-5(3-17-20-15)23-11(8(7)25-13)21-4-16-6-9(21)18-12(14)19-10(6)22/h4-5,7-8,11H,3H2,1-2H3,(H3,14,18,19,22)/t5-,7-,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.323 g/mol  logS: -2.5839  SlogP: 0.396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185595  Sterimol/B1: 2.4332  Sterimol/B2: 3.21263  Sterimol/B3: 5.4318
  Sterimol/B4: 9.44998  Sterimol/L: 13.2756 
 
 Surface and Volume Properties
  Accessible surface: 556.309  Positive charged surface: 335.635  Negative charged surface: 220.674  Volume: 289.25
  Hydrophobic surface: 209.519  Hydrophilic surface: 346.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.