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NCID-ZINC04963165

 MMsINC code: MMs02419806
Type: Neutral
Formula: C11H12N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(c2c1ncnc2N)C#N
InChI:   InChI=1/C11H12N6O4/c12-1-4-6-9(13)14-3-15-10(6)17(16-4)11-8(20)7(19)5(2-18)21-11/h3,5,7-8,11,18-20H,2H2,(H2,13,14,15)/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.255 g/mol  logS: -1.32955  SlogP: -2.01282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11817  Sterimol/B1: 2.51776  Sterimol/B2: 3.53442  Sterimol/B3: 4.81397
  Sterimol/B4: 8.08342  Sterimol/L: 13.8229 
 
 Surface and Volume Properties
  Accessible surface: 486.65  Positive charged surface: 343.057  Negative charged surface: 137.749  Volume: 242.5
  Hydrophobic surface: 139.646  Hydrophilic surface: 347.004
 
 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.