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NCID-ZINC05063802

 MMsINC code: MMs02435361
Type: Neutral
Formula: C12H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncncc2c(C#N)c1NN
InChI:   InChI=1/C12H14N6O4/c13-1-5-6-2-15-4-16-10(6)18(11(5)17-14)12-9(21)8(20)7(3-19)22-12/h2,4,7-9,12,17,19-21H,3,14H2/t7-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.282 g/mol  logS: -1.6363  SlogP: -1.70442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995791  Sterimol/B1: 2.53715  Sterimol/B2: 2.79324  Sterimol/B3: 3.98936
  Sterimol/B4: 7.68157  Sterimol/L: 13.3088 
 
 Surface and Volume Properties
  Accessible surface: 480.742  Positive charged surface: 361.759  Negative charged surface: 113.769  Volume: 259.375
  Hydrophobic surface: 169.324  Hydrophilic surface: 311.418
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.