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IBS-ZINC02267682

 MMsINC code: MMs01819285
Type: Neutral
Formula: C5H8N4O2
SMILES:   O=C1NC2NC(=O)NC2N1C
InChI:   InChI=1/C5H8N4O2/c1-9-3-2(7-5(9)11)6-4(10)8-3/h2-3H,1H3,(H,7,11)(H2,6,8,10)/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=20.5859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.145 g/mol  logS: 0.42873  SlogP: -1.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989045  Sterimol/B1: 2.83141  Sterimol/B2: 2.87633  Sterimol/B3: 3.05014
  Sterimol/B4: 4.90807  Sterimol/L: 9.7752 
 
 Surface and Volume Properties
  Accessible surface: 314.085  Positive charged surface: 232.714  Negative charged surface: 81.3715  Volume: 129.875
  Hydrophobic surface: 112.672  Hydrophilic surface: 201.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.