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IBS-ZINC04677092

 MMsINC code: MMs01888446
Type: Neutral
Formula: C12H15N5O4
SMILES:   O(C(=O)c1cc(cc(NC(NC(N)=N)=N)c1)C(OC)=O)C
InChI:   InChI=1/C12H15N5O4/c1-20-9(18)6-3-7(10(19)21-2)5-8(4-6)16-12(15)17-11(13)14/h3-5H,1-2H3,(H6,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=30.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -2.92769  SlogP: 0.08954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429344  Sterimol/B1: 1.969  Sterimol/B2: 2.58462  Sterimol/B3: 3.38072
  Sterimol/B4: 9.51988  Sterimol/L: 16.0044 
 
 Surface and Volume Properties
  Accessible surface: 542.166  Positive charged surface: 400.523  Negative charged surface: 141.643  Volume: 258.5
  Hydrophobic surface: 264.238  Hydrophilic surface: 277.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01888447
IBS-ZINC04677092