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MAYBRIDGE-ZINC00155486

 MMsINC code: MMs02142895
Type: Neutral
Formula: C10H12N4O2
SMILES:   O(C(=O)C=1N=Nc2n(nc(c2)C)C=1CC)C
InChI:   InChI=1/C10H12N4O2/c1-4-7-9(10(15)16-3)12-11-8-5-6(2)13-14(7)8/h5H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=55.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -1.81158  SlogP: 2.04042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393765  Sterimol/B1: 2.13991  Sterimol/B2: 2.50619  Sterimol/B3: 3.41226
  Sterimol/B4: 6.69874  Sterimol/L: 13.8849 
 
 Surface and Volume Properties
  Accessible surface: 423.138  Positive charged surface: 267.91  Negative charged surface: 155.228  Volume: 203.5
  Hydrophobic surface: 365.276  Hydrophilic surface: 57.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.