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ALFAAESAR-ZINC00154522

 MMsINC code: MMs00019971
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=C1N=C(NC(=O)C)C=CN1
InChI:   InChI=1/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.2742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -0.90249  SlogP: -0.2421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134253  Sterimol/B1: 2.37491  Sterimol/B2: 2.3752  Sterimol/B3: 3.8385
  Sterimol/B4: 4.2223  Sterimol/L: 10.6846 
 
 Surface and Volume Properties
  Accessible surface: 318.845  Positive charged surface: 184.666  Negative charged surface: 134.179  Volume: 135.125
  Hydrophobic surface: 166.469  Hydrophilic surface: 152.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.