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PUBCHEM-ZINC05962746

 MMsINC code: MMs03463011
Type: Neutral
Formula: C11H15N5O2
SMILES:   OC(=O)C(NC1=NC=NC2=NC=NC12)CC(C)C
InChI:   InChI=1/C11H15N5O2/c1-6(2)3-7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-8H,3H2,1-2H3,(H,17,18)(H,12,13,14,15,16)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=50.3498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.274 g/mol  logS: -2.94962  SlogP: 0.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22696  Sterimol/B1: 2.33554  Sterimol/B2: 3.42204  Sterimol/B3: 5.08206
  Sterimol/B4: 6.8163  Sterimol/L: 12.5555 
 
 Surface and Volume Properties
  Accessible surface: 462.245  Positive charged surface: 324.2  Negative charged surface: 138.045  Volume: 231.875
  Hydrophobic surface: 195.701  Hydrophilic surface: 266.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03463012
PUBCHEM-ZINC05962746