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CHEMBLOCK-ZINC04593523

 MMsINC code: MMs00560025
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1NC2NC(=O)NC2N1C(CC)C(O)=O
InChI:   InChI=1/C8H12N4O4/c1-2-3(6(13)14)12-5-4(10-8(12)16)9-7(15)11-5/h3-5H,2H2,1H3,(H,10,16)(H,13,14)(H2,9,11,15)/t3-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=35.2681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.09609  SlogP: -1.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270304  Sterimol/B1: 2.05053  Sterimol/B2: 3.57716  Sterimol/B3: 3.98936
  Sterimol/B4: 6.34171  Sterimol/L: 10.6598 
 
 Surface and Volume Properties
  Accessible surface: 397.599  Positive charged surface: 259.912  Negative charged surface: 137.686  Volume: 188.25
  Hydrophobic surface: 110.051  Hydrophilic surface: 287.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00560026
CHEMBLOCK-ZINC04593523