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MAYBRIDGE-ZINC00165767

 MMsINC code: MMs02145058
Type: Neutral
Formula: C10H12N4O2
SMILES:   O(C(=O)C=1N=Nc2n(nc(c2)C)C=1C)CC
InChI:   InChI=1/C10H12N4O2/c1-4-16-10(15)9-7(3)14-8(11-12-9)5-6(2)13-14/h5H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=47.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -1.93702  SlogP: 2.04042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553408  Sterimol/B1: 2.16952  Sterimol/B2: 3.52101  Sterimol/B3: 4.34972
  Sterimol/B4: 4.82304  Sterimol/L: 14.7644 
 
 Surface and Volume Properties
  Accessible surface: 446.742  Positive charged surface: 249.714  Negative charged surface: 197.028  Volume: 204.375
  Hydrophobic surface: 372.707  Hydrophilic surface: 74.035
 
 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.