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NCID-ZINC01727216

 MMsINC code: MMs02350828
Type: Neutral
Formula: C14H14N8O4
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)-c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O)
C
InChI:   InChI=1/C14H14N8O4/c1-19-9-5(11(23)21(3)13(19)25)15-7(17-9)8-16-6-10(18-8)20(2)14(26)22(4)12(6)24/h1-4H3,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.318 g/mol  logS: -3.1487  SlogP: 0.0834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00769263  Sterimol/B1: 1.969  Sterimol/B2: 2.37464  Sterimol/B3: 2.51304
  Sterimol/B4: 7.49643  Sterimol/L: 17.2366 
 
 Surface and Volume Properties
  Accessible surface: 564.922  Positive charged surface: 437.269  Negative charged surface: 127.652  Volume: 296.875
  Hydrophobic surface: 329.16  Hydrophilic surface: 235.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.