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NCID-ZINC04983674

 MMsINC code: MMs02423928
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1C(CO)C(O)CC1c1n[nH]c2c1ncnc2N
InChI:   InChI=1/C10H13N5O3/c11-10-9-8(12-3-13-10)7(14-15-9)5-1-4(17)6(2-16)18-5/h3-6,16-17H,1-2H2,(H,14,15)(H2,11,12,13)/t4-,5+,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -0.78605  SlogP: -0.7862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897848  Sterimol/B1: 2.30798  Sterimol/B2: 2.37792  Sterimol/B3: 4.53437
  Sterimol/B4: 5.437  Sterimol/L: 13.8952 
 
 Surface and Volume Properties
  Accessible surface: 452.165  Positive charged surface: 338.056  Negative charged surface: 114.109  Volume: 215.5
  Hydrophobic surface: 157.026  Hydrophilic surface: 295.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.