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PUBCHEM-ZINC05389691

 MMsINC code: MMs03255510
Type: Neutral
Formula: C14H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)cc1ncnc(N)c1c2
InChI:   InChI=1/C14H15N5O4/c15-13-6-1-9-8(2-7(6)16-4-17-13)18-5-19(9)14-12(22)11(21)10(3-20)23-14/h1-2,4-5,10-12,14,20-22H,3H2,(H2,15,16,17)/t10-,11+,12+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=98.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.305 g/mol  logS: -2.04486  SlogP: -0.7313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445802  Sterimol/B1: 2.71034  Sterimol/B2: 3.82801  Sterimol/B3: 4.25314
  Sterimol/B4: 5.09435  Sterimol/L: 15.7165 
 
 Surface and Volume Properties
  Accessible surface: 507.762  Positive charged surface: 355.563  Negative charged surface: 146.664  Volume: 269
  Hydrophobic surface: 196.096  Hydrophilic surface: 311.666
 
 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


MMs03255511
PUBCHEM-ZINC05389691