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PUBCHEM-ZINC03781686

 MMsINC code: MMs03075925
Type: Neutral
Formula: C8H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(N)=N
InChI:   InChI=1/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4-,5-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=88.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.223 g/mol  logS: 0.27332  SlogP: -2.73083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125095  Sterimol/B1: 2.27939  Sterimol/B2: 3.10674  Sterimol/B3: 4.90924
  Sterimol/B4: 6.09408  Sterimol/L: 12.8756 
 
 Surface and Volume Properties
  Accessible surface: 448.243  Positive charged surface: 331.176  Negative charged surface: 117.067  Volume: 204.25
  Hydrophobic surface: 145.535  Hydrophilic surface: 302.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03075926
PUBCHEM-ZINC03781686