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NCID-ZINC01699017

 MMsINC code: MMs02329219
Type: Neutral
Formula: C9H12N4O5
SMILES:   O=C1NC(=O)NC=C1NC(=O)NCC(OCC)=O
InChI:   InChI=1/C9H12N4O5/c1-2-18-6(14)4-11-8(16)12-5-3-10-9(17)13-7(5)15/h3H,2,4H2,1H3,(H2,11,12,16)(H2,10,13,15,17)

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Potential Energy
Epot(MMFF94)=13.2932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.218 g/mol  logS: -1.22777  SlogP: -1.4705  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0246171  Sterimol/B1: 2.5898  Sterimol/B2: 3.11595  Sterimol/B3: 3.17867
  Sterimol/B4: 4.13637  Sterimol/L: 17.4862 
 
 Surface and Volume Properties
  Accessible surface: 475.251  Positive charged surface: 311.438  Negative charged surface: 163.813  Volume: 212.875
  Hydrophobic surface: 188.176  Hydrophilic surface: 287.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.