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ALFAAESAR-ZINC04243016

 MMsINC code: MMs00024577
Type: Neutral
Formula: C4H5N5O2
SMILES:   O=C1NC(=NC(N)=C1N=O)N
InChI:   InChI=1/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.6375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.117 g/mol  logS: -1.1529  SlogP: -1.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000282144  Sterimol/B1: 2.097  Sterimol/B2: 2.10125  Sterimol/B3: 3.93995
  Sterimol/B4: 4.64292  Sterimol/L: 9.29041 
 
 Surface and Volume Properties
  Accessible surface: 298.21  Positive charged surface: 179.551  Negative charged surface: 118.659  Volume: 119.25
  Hydrophobic surface: 55.739  Hydrophilic surface: 242.471
 
 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: no related molecules available.