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NCID-ZINC05462303

 MMsINC code: MMs02464199
Type: Neutral
Formula: C12H16N3O7PS
SMILES:   S(C)c1ncnc2n(ccc12)C1OC(COP(O)(O)=O)C(O)C1O
InChI:   InChI=1/C12H16N3O7PS/c1-24-11-6-2-3-15(10(6)13-5-14-11)12-9(17)8(16)7(22-12)4-21-23(18,19)20/h2-3,5,7-9,12,16-17H,4H2,1H3,(H2,18,19,20)/t7-,8+,9+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=9.33724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.314 g/mol  logS: -2.39354  SlogP: -1.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691966  Sterimol/B1: 3.07328  Sterimol/B2: 3.27652  Sterimol/B3: 3.85582
  Sterimol/B4: 5.84661  Sterimol/L: 17.8925 
 
 Surface and Volume Properties
  Accessible surface: 588.668  Positive charged surface: 368.042  Negative charged surface: 215.248  Volume: 299.5
  Hydrophobic surface: 256.132  Hydrophilic surface: 332.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  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


MMs02464200
NCID-ZINC05462303