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AURORAFEINCHEMIE-ZINC00334399

 MMsINC code: MMs00446514
Type: Neutral
Formula: C5H5N3O
SMILES:   O=C(N)c1cncnc1
InChI:   InChI=1/C5H5N3O/c6-5(9)4-1-7-3-8-2-4/h1-3H,(H2,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.115 g/mol  logS: -0.53986  SlogP: -0.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.71266e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09838  Sterimol/B3: 2.52415
  Sterimol/B4: 4.63673  Sterimol/L: 9.75984 
 
 Surface and Volume Properties
  Accessible surface: 271.782  Positive charged surface: 197.975  Negative charged surface: 73.8064  Volume: 111.375
  Hydrophobic surface: 104.027  Hydrophilic surface: 167.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.