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PUBCHEM-ZINC04773600

 MMsINC code: MMs03169040
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(n2c3ncnc(N)c3nc2)C1OC
InChI:   InChI=1/C11H15N5O4/c1-19-11-7(8(18)5(2-17)20-11)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.30786  SlogP: -1.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168123  Sterimol/B1: 2.22059  Sterimol/B2: 3.50743  Sterimol/B3: 4.24062
  Sterimol/B4: 7.37007  Sterimol/L: 14.1696 
 
 Surface and Volume Properties
  Accessible surface: 483.762  Positive charged surface: 388.3  Negative charged surface: 95.4624  Volume: 242.75
  Hydrophobic surface: 223.746  Hydrophilic surface: 260.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.