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NCID-ZINC01659742

 MMsINC code: MMs02297284
Type: Neutral
Formula: C5H8N4O
SMILES:   O=C(n1nc(cc1N)C)N
InChI:   InChI=1/C5H8N4O/c1-3-2-4(6)9(8-3)5(7)10/h2H,6H2,1H3,(H2,7,10)

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Potential Energy
Epot(MMFF94)=52.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.146 g/mol  logS: -0.39498  SlogP: -0.29948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018942  Sterimol/B1: 2.09783  Sterimol/B2: 2.51201  Sterimol/B3: 3.06398
  Sterimol/B4: 5.22716  Sterimol/L: 9.66342 
 
 Surface and Volume Properties
  Accessible surface: 313.398  Positive charged surface: 199.483  Negative charged surface: 113.915  Volume: 126.625
  Hydrophobic surface: 141.219  Hydrophilic surface: 172.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.