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AURORAFEINCHEMIE-ZINC01748627

 MMsINC code: MMs00448917
Type: Neutral
Formula: C5H6N4O
SMILES:   O=Cc1cnc(nc1N)N
InChI:   InChI=1/C5H6N4O/c6-4-3(2-10)1-8-5(7)9-4/h1-2H,(H4,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.13 g/mol  logS: -0.64861  SlogP: -0.5465  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.04774e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09839  Sterimol/B3: 2.50382
  Sterimol/B4: 5.68019  Sterimol/L: 9.58071 
 
 Surface and Volume Properties
  Accessible surface: 293.624  Positive charged surface: 214.952  Negative charged surface: 78.6727  Volume: 120.25
  Hydrophobic surface: 56.6592  Hydrophilic surface: 236.9648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.