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ENAMINE-ZINC01692715

 MMsINC code: MMs01243412
Type: Neutral
Formula: C5H9N5O
SMILES:   O=C1N(C)C(=NC(N)=C1N)N
InChI:   InChI=1/C5H9N5O/c1-10-4(11)2(6)3(7)9-5(10)8/h6-7H2,1H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.161 g/mol  logS: -0.31085  SlogP: -2.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159403  Sterimol/B1: 2.09901  Sterimol/B2: 2.51304  Sterimol/B3: 3.14015
  Sterimol/B4: 5.01715  Sterimol/L: 9.30808 
 
 Surface and Volume Properties
  Accessible surface: 320.138  Positive charged surface: 250.494  Negative charged surface: 69.6438  Volume: 134.5
  Hydrophobic surface: 80.6192  Hydrophilic surface: 239.5188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.