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NCID-ZINC04514129

 MMsINC code: MMs02388856
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1C(n2c3ncnc(N)c3nc2)C(O)CC1CO
InChI:   InChI=1/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -1.36699  SlogP: -0.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869098  Sterimol/B1: 2.20512  Sterimol/B2: 2.43478  Sterimol/B3: 4.87229
  Sterimol/B4: 5.30601  Sterimol/L: 13.7665 
 
 Surface and Volume Properties
  Accessible surface: 451.534  Positive charged surface: 361.946  Negative charged surface: 89.5877  Volume: 217.625
  Hydrophobic surface: 193.87  Hydrophilic surface: 257.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.