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CHEMBLOCK-ZINC04013923

 MMsINC code: MMs00541551
Type: Neutral
Formula: C14H19N5O5
SMILES:   O1C(CO)C(O)CC1n1c2N=C(NC(=O)c2nc1)NC(=O)C(C)C
InChI:   InChI=1/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -1.76219  SlogP: -0.8776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497024  Sterimol/B1: 1.98631  Sterimol/B2: 3.24758  Sterimol/B3: 3.52234
  Sterimol/B4: 9.09358  Sterimol/L: 16.3614 
 
 Surface and Volume Properties
  Accessible surface: 558.577  Positive charged surface: 398.528  Negative charged surface: 160.05  Volume: 294.75
  Hydrophobic surface: 271.782  Hydrophilic surface: 286.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.