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PUBCHEM-ZINC04774064

 MMsINC code: MMs03169166
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(n2c3ncnc(N)c3nc2)C(O)C1OC
InChI:   InChI=1/C11H15N5O4/c1-19-11-8(18)7(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)=82.0921 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: 0.17099  Sterimol/B1: 2.98133  Sterimol/B2: 3.18264  Sterimol/B3: 4.99752
  Sterimol/B4: 6.26385  Sterimol/L: 14.0221 
 
 Surface and Volume Properties
  Accessible surface: 481.559  Positive charged surface: 396.948  Negative charged surface: 84.6102  Volume: 242.5
  Hydrophobic surface: 226.527  Hydrophilic surface: 255.032
 
 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.