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ASINEX-ZINC00298458

 MMsINC code: MMs00112830
Type: Neutral
Formula: C11H9N5O3
SMILES:   o1nc(-c2nc3c(n2CC(O)=O)cccc3)c(n1)N
InChI:   InChI=1/C11H9N5O3/c12-10-9(14-19-15-10)11-13-6-3-1-2-4-7(6)16(11)5-8(17)18/h1-4H,5H2,(H2,12,15)(H,17,18)

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Potential Energy
Epot(MMFF94)=60.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.225 g/mol  logS: -3.0202  SlogP: 1.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057525  Sterimol/B1: 2.90192  Sterimol/B2: 3.06211  Sterimol/B3: 3.27796
  Sterimol/B4: 7.45844  Sterimol/L: 12.5852 
 
 Surface and Volume Properties
  Accessible surface: 440.926  Positive charged surface: 258.969  Negative charged surface: 181.958  Volume: 216.375
  Hydrophobic surface: 194.974  Hydrophilic surface: 245.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00112831
ASINEX-ZINC00298458