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CHEMBLOCK-ZINC00205986

 MMsINC code: MMs00502349
Type: Neutral
Formula: C13H18N4O3
SMILES:   o1c2nc(nc(NC(CC(C)C)C(O)=O)c2nc1C)C
InChI:   InChI=1/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=52.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.312 g/mol  logS: -3.32981  SlogP: 2.14584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190999  Sterimol/B1: 2.12176  Sterimol/B2: 3.16104  Sterimol/B3: 5.6381
  Sterimol/B4: 8.91868  Sterimol/L: 13.3684 
 
 Surface and Volume Properties
  Accessible surface: 528.209  Positive charged surface: 353.62  Negative charged surface: 174.589  Volume: 261.375
  Hydrophobic surface: 303.903  Hydrophilic surface: 224.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00502350
CHEMBLOCK-ZINC00205986