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PUBCHEM-ZINC05594768

 MMsINC code: MMs03317927
Type: Neutral
Formula: C12H15N5O4
SMILES:   OC1C(O)C(=CC1(n1c2ncnc(N)c2nc1)CO)CO
InChI:   InChI=1/C12H15N5O4/c13-10-7-11(15-4-14-10)17(5-16-7)12(3-19)1-6(2-18)8(20)9(12)21/h1,4-5,8-9,18-21H,2-3H2,(H2,13,14,15)/t8-,9+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.25218  SlogP: -1.9383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309644  Sterimol/B1: 3.25818  Sterimol/B2: 4.12717  Sterimol/B3: 5.00194
  Sterimol/B4: 5.75848  Sterimol/L: 12.7512 
 
 Surface and Volume Properties
  Accessible surface: 479.144  Positive charged surface: 391.721  Negative charged surface: 87.4232  Volume: 251.5
  Hydrophobic surface: 155.476  Hydrophilic surface: 323.668
 
 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


MMs03317928
PUBCHEM-ZINC05594768