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CHEMBLOCK-ZINC01304620

 MMsINC code: MMs00518162
Type: Neutral
Formula: C5H8N4O
SMILES:   O=C(N)c1nc([nH]c1N)C
InChI:   InChI=1/C5H8N4O/c1-2-8-3(5(7)10)4(6)9-2/h6H2,1H3,(H2,7,10)(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.146 g/mol  logS: -0.41857  SlogP: -0.60078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186259  Sterimol/B1: 2.09798  Sterimol/B2: 2.51198  Sterimol/B3: 2.94757
  Sterimol/B4: 5.35575  Sterimol/L: 9.73991 
 
 Surface and Volume Properties
  Accessible surface: 317.483  Positive charged surface: 218.347  Negative charged surface: 99.1353  Volume: 126.125
  Hydrophobic surface: 125.18  Hydrophilic surface: 192.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.