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NCID-ZINC05574704

 MMsINC code: MMs02477135
Type: Neutral
Formula: C12H15N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2C=3N(CCN=3)C=Nc12
InChI:   InChI=1/C12H15N5O4/c18-4-7-8(19)9(20)12(21-7)17-11-6(3-15-17)10-13-1-2-16(10)5-14-11/h3,5,7-9,12,18-20H,1-2,4H2/t7-,8+,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=105.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -0.43125  SlogP: -1.6743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742772  Sterimol/B1: 2.33419  Sterimol/B2: 2.40967  Sterimol/B3: 4.70715
  Sterimol/B4: 6.09232  Sterimol/L: 14.9635 
 
 Surface and Volume Properties
  Accessible surface: 507.167  Positive charged surface: 393.465  Negative charged surface: 113.702  Volume: 251.5
  Hydrophobic surface: 273.27  Hydrophilic surface: 233.897
 
 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


MMs02477136
NCID-ZINC05574704