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IBS-ZINC02272240

 MMsINC code: MMs01820545
Type: Neutral
Formula: C5H8N4O2
SMILES:   O=C1NC2(NC(=O)NC2N1)C
InChI:   InChI=1/C5H8N4O2/c1-5-2(6-3(10)8-5)7-4(11)9-5/h2H,1H3,(H2,6,8,10)(H2,7,9,11)/t2-,5+

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Potential Energy
Epot(MMFF94)=-33.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.145 g/mol  logS: -0.1797  SlogP: -1.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.495435  Sterimol/B1: 2.6385  Sterimol/B2: 3.6228  Sterimol/B3: 4.375
  Sterimol/B4: 4.77948  Sterimol/L: 7.87953 
 
 Surface and Volume Properties
  Accessible surface: 308.06  Positive charged surface: 206.263  Negative charged surface: 101.797  Volume: 128.375
  Hydrophobic surface: 69.178  Hydrophilic surface: 238.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.