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NCID-ZINC01870404

 MMsINC code: MMs02376121
Type: Neutral
Formula: C6H7N3O2
SMILES:   OC(=O)c1ncc(nc1N)C
InChI:   InChI=1/C6H7N3O2/c1-3-2-8-4(6(10)11)5(7)9-3/h2H,1H3,(H2,7,9)(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: 0.66355  SlogP: 0.06542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155641  Sterimol/B1: 2.1199  Sterimol/B2: 2.51431  Sterimol/B3: 3.7563
  Sterimol/B4: 4.15753  Sterimol/L: 10.4448 
 
 Surface and Volume Properties
  Accessible surface: 326.478  Positive charged surface: 224.991  Negative charged surface: 101.487  Volume: 133.375
  Hydrophobic surface: 133.863  Hydrophilic surface: 192.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02376122
NCID-ZINC01870404