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PUBCHEM-ZINC04095867

 MMsINC code: MMs03089586
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(C)C(=N)c2nc1
InChI:   InChI=1/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/b12-9+/t5-,7-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.7095  SlogP: -1.47933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466674  Sterimol/B1: 2.74886  Sterimol/B2: 3.27412  Sterimol/B3: 3.47485
  Sterimol/B4: 5.01183  Sterimol/L: 14.5427 
 
 Surface and Volume Properties
  Accessible surface: 492.359  Positive charged surface: 388.454  Negative charged surface: 103.905  Volume: 244.25
  Hydrophobic surface: 244.818  Hydrophilic surface: 247.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03089587
PUBCHEM-ZINC04095867