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ACROSORGANICS-ZINC01023252

 MMsINC code: MMs00008408
Type: Neutral
Formula: C5H5N5O
SMILES:   O=C1N=C(N)c2nc[nH]c2N1
InChI:   InChI=1/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.129 g/mol  logS: -1.20706  SlogP: -0.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.22894e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09884  Sterimol/B3: 2.53623
  Sterimol/B4: 5.91779  Sterimol/L: 8.9264 
 
 Surface and Volume Properties
  Accessible surface: 300.222  Positive charged surface: 205.742  Negative charged surface: 94.4801  Volume: 122.125
  Hydrophobic surface: 84.0509  Hydrophilic surface: 216.1711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.