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IBS-ZINC03984127

 MMsINC code: MMs01872658
Type: Neutral
Formula: C5H5N5O
SMILES:   [O-][n+]1cnc2[nH]cnc2c1N
InChI:   InChI=1/C5H5N5O/c6-4-3-5(8-1-7-3)9-2-10(4)11/h1-2H,6H2,(H,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.129 g/mol  logS: -1.83737  SlogP: -0.8265  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4645e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09895  Sterimol/B3: 3.13158
  Sterimol/B4: 4.91123  Sterimol/L: 9.91873 
 
 Surface and Volume Properties
  Accessible surface: 300.682  Positive charged surface: 220.964  Negative charged surface: 79.7184  Volume: 123.25
  Hydrophobic surface: 108.58  Hydrophilic surface: 192.102
 
 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.