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NCID-ZINC05105293

 MMsINC code: MMs02441617
Type: Neutral
Formula: C13H15N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)-c1nc[nH]n1
InChI:   InChI=1/C13H15N7O4/c14-10-7-5(11-16-4-18-19-11)1-20(12(7)17-3-15-10)13-9(23)8(22)6(2-21)24-13/h1,3-4,6,8-9,13,21-23H,2H2,(H2,14,15,17)(H,16,18,19)/t6-,8+,9+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=107.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.308 g/mol  logS: -2.5896  SlogP: -1.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672922  Sterimol/B1: 2.70001  Sterimol/B2: 3.87495  Sterimol/B3: 5.3537
  Sterimol/B4: 6.76463  Sterimol/L: 12.6405 
 
 Surface and Volume Properties
  Accessible surface: 524.226  Positive charged surface: 386.961  Negative charged surface: 127.65  Volume: 276.125
  Hydrophobic surface: 188.231  Hydrophilic surface: 335.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02441618
NCID-ZINC05105293