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PUBCHEM-ZINC05955086

 MMsINC code: MMs03458878
Type: Neutral
Formula: C13H18N6O4
SMILES:   OC(=O)C(NCNC(Cc1[nH]cnc1)C(O)=O)Cc1[nH]cnc1
InChI:   InChI=1/C13H18N6O4/c20-12(21)10(1-8-3-14-5-16-8)18-7-19-11(13(22)23)2-9-4-15-6-17-9/h3-6,10-11,18-19H,1-2,7H2,(H,14,16)(H,15,17)(H,20,21)(H,22,23)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.325 g/mol  logS: 0.00538  SlogP: -1.03896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162974  Sterimol/B1: 2.36978  Sterimol/B2: 4.69419  Sterimol/B3: 5.59027
  Sterimol/B4: 6.35199  Sterimol/L: 12.4458 
 
 Surface and Volume Properties
  Accessible surface: 547.672  Positive charged surface: 425.127  Negative charged surface: 122.545  Volume: 287.125
  Hydrophobic surface: 278.026  Hydrophilic surface: 269.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.