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NCID-ZINC05538935

 MMsINC code: MMs02471050
Type: Neutral
Formula: C12H16N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC(=O)N
InChI:   InChI=1/C12H16N6O5/c13-5(20)1-6-17-7-10(14)15-3-16-11(7)18(6)12-9(22)8(21)4(2-19)23-12/h3-4,8-9,12,19,21-22H,1-2H2,(H2,13,20)(H2,14,15,16)/t4-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.297 g/mol  logS: -1.10809  SlogP: -2.85673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14352  Sterimol/B1: 3.12694  Sterimol/B2: 3.41077  Sterimol/B3: 4.25355
  Sterimol/B4: 7.73895  Sterimol/L: 12.7183 
 
 Surface and Volume Properties
  Accessible surface: 507.586  Positive charged surface: 389.829  Negative charged surface: 117.757  Volume: 268.875
  Hydrophobic surface: 134.875  Hydrophilic surface: 372.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02471051
NCID-ZINC05538935