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PUBCHEM-ZINC05011528

 MMsINC code: MMs03189220
Type: Neutral
Formula: C12H16N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c(C(=O)N)c1N
InChI:   InChI=1/C12H16N6O5/c13-8-4-5(10(15)22)9(14)18(11(4)17-2-16-8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-21H,1,14H2,(H2,15,22)(H2,13,16,17)/t3-,6+,7+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.297 g/mol  logS: -1.5897  SlogP: -2.5984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122505  Sterimol/B1: 2.52704  Sterimol/B2: 3.39472  Sterimol/B3: 4.93871
  Sterimol/B4: 8.07772  Sterimol/L: 13.8024 
 
 Surface and Volume Properties
  Accessible surface: 510.413  Positive charged surface: 377.477  Negative charged surface: 127.941  Volume: 266.125
  Hydrophobic surface: 139.447  Hydrophilic surface: 370.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.