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PUBCHEM-ZINC06494172

 MMsINC code: MMs03767057
Type: Neutral
Formula: C10H12N6O4
SMILES:   OC(C(NC(=O)NC1=NC=NC2=NC=NC12)C(O)=O)C
InChI:   InChI=1/C10H12N6O4/c1-4(17)5(9(18)19)15-10(20)16-8-6-7(12-2-11-6)13-3-14-8/h2-6,17H,1H3,(H,18,19)(H2,11,12,13,14,15,16,20)/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=45.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.244 g/mol  logS: -1.7434  SlogP: -1.631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121543  Sterimol/B1: 2.46666  Sterimol/B2: 3.01012  Sterimol/B3: 4.42027
  Sterimol/B4: 5.28253  Sterimol/L: 13.9722 
 
 Surface and Volume Properties
  Accessible surface: 468.352  Positive charged surface: 322.482  Negative charged surface: 145.869  Volume: 232.75
  Hydrophobic surface: 134.214  Hydrophilic surface: 334.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03767058
PUBCHEM-ZINC06494172