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NCID-ZINC05519805

 MMsINC code: MMs02470213
Type: Neutral
Formula: C11H12N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(c2nc1)C#N)N
InChI:   InChI=1/C11H12N6O4/c12-1-4-6-9(16-11(13)15-4)17(3-14-6)10-8(20)7(19)5(2-18)21-10/h3,5,7-8,10,18-20H,2H2,(H2,13,15,16)/t5-,7+,8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.255 g/mol  logS: -1.75701  SlogP: -2.01282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746698  Sterimol/B1: 3.13093  Sterimol/B2: 3.48312  Sterimol/B3: 3.89285
  Sterimol/B4: 5.69536  Sterimol/L: 13.334 
 
 Surface and Volume Properties
  Accessible surface: 481.505  Positive charged surface: 339.331  Negative charged surface: 142.173  Volume: 241.75
  Hydrophobic surface: 126.632  Hydrophilic surface: 354.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.