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NCID-ZINC04531659

 MMsINC code: MMs02390005
Type: Neutral
Formula: C10H12N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1N=CNC2=O
InChI:   InChI=1/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-8-4(1-13-14)9(18)12-3-11-8/h1,3,5-7,10,15-17H,2H2,(H,11,12,18)/t5-,6+,7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=85.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.229 g/mol  logS: -0.29363  SlogP: -2.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108316  Sterimol/B1: 2.33076  Sterimol/B2: 2.33193  Sterimol/B3: 4.11953
  Sterimol/B4: 5.76556  Sterimol/L: 12.7815 
 
 Surface and Volume Properties
  Accessible surface: 447.942  Positive charged surface: 328.022  Negative charged surface: 119.92  Volume: 218.875
  Hydrophobic surface: 175.257  Hydrophilic surface: 272.685
 
 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


MMs02390006
NCID-ZINC04531659