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MAYBRIDGE-ZINC01025830

 MMsINC code: MMs02148388
Type: Neutral
Formula: C11H14N4O2
SMILES:   o1nc(cc1C)CNC(=O)c1nn(C)c(c1)C
InChI:   InChI=1/C11H14N4O2/c1-7-4-10(13-15(7)3)11(16)12-6-9-5-8(2)17-14-9/h4-5H,6H2,1-3H3,(H,12,16)

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Potential Energy
Epot(MMFF94)=44.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -1.20793  SlogP: 1.58054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321488  Sterimol/B1: 2.83415  Sterimol/B2: 3.80567  Sterimol/B3: 4.32896
  Sterimol/B4: 4.49815  Sterimol/L: 15.6625 
 
 Surface and Volume Properties
  Accessible surface: 486.465  Positive charged surface: 307.621  Negative charged surface: 178.844  Volume: 223.625
  Hydrophobic surface: 376.415  Hydrophilic surface: 110.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.