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ASINEX-ZINC00138627

 MMsINC code: MMs00081360
Type: Neutral
Formula: C11H11N3O3
SMILES:   O(C)c1ccc(-n2nnc(C(O)=O)c2C)cc1
InChI:   InChI=1/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -1.54514  SlogP: 1.28252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307144  Sterimol/B1: 2.24117  Sterimol/B2: 2.33855  Sterimol/B3: 3.38088
  Sterimol/B4: 5.32316  Sterimol/L: 15.5307 
 
 Surface and Volume Properties
  Accessible surface: 430.883  Positive charged surface: 250.506  Negative charged surface: 180.376  Volume: 210.25
  Hydrophobic surface: 274.117  Hydrophilic surface: 156.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00081361
ASINEX-ZINC00138627