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PUBCHEM-ZINC04822882

 MMsINC code: MMs03175291
Type: Neutral
Formula: C11H16N6O4
SMILES:   O1C(C(O)CO)C(O)C(N)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H16N6O4/c12-5-7(20)8(4(19)1-18)21-11(5)17-3-16-6-9(13)14-2-15-10(6)17/h2-5,7-8,11,18-20H,1,12H2,(H2,13,14,15)/t4-,5-,7+,8+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.287 g/mol  logS: -0.65404  SlogP: -2.5572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119667  Sterimol/B1: 2.15608  Sterimol/B2: 3.12882  Sterimol/B3: 4.93835
  Sterimol/B4: 5.16147  Sterimol/L: 14.6278 
 
 Surface and Volume Properties
  Accessible surface: 488.108  Positive charged surface: 388.952  Negative charged surface: 99.1559  Volume: 252
  Hydrophobic surface: 181.735  Hydrophilic surface: 306.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03175292
PUBCHEM-ZINC04822882