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ASINEX-ZINC04487048

 MMsINC code: MMs00340613
Type: Neutral
Formula: C9H11N3O3
SMILES:   O1CCN(CC1)c1ncc(cn1)C(O)=O
InChI:   InChI=1/C9H11N3O3/c13-8(14)7-5-10-9(11-6-7)12-1-3-15-4-2-12/h5-6H,1-4H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -1.07777  SlogP: 0.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379903  Sterimol/B1: 2.42502  Sterimol/B2: 2.72659  Sterimol/B3: 3.06749
  Sterimol/B4: 4.85401  Sterimol/L: 12.9634 
 
 Surface and Volume Properties
  Accessible surface: 397.165  Positive charged surface: 325.275  Negative charged surface: 71.89  Volume: 184
  Hydrophobic surface: 255.918  Hydrophilic surface: 141.247
 
 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


MMs00340614
ASINEX-ZINC04487048