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ENAMINE-ZINC06585461

 MMsINC code: MMs01677987
Type: Neutral
Formula: C9H12N4O4
SMILES:   O=C1NC(=O)NC(=O)C1=CNCCNC(=O)C
InChI:   InChI=1/C9H12N4O4/c1-5(14)11-3-2-10-4-6-7(15)12-9(17)13-8(6)16/h4,10H,2-3H2,1H3,(H,11,14)(H2,12,13,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.6736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.219 g/mol  logS: -0.75682  SlogP: -2.038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114493  Sterimol/B1: 2.45201  Sterimol/B2: 2.61484  Sterimol/B3: 3.75602
  Sterimol/B4: 4.23375  Sterimol/L: 16.0841 
 
 Surface and Volume Properties
  Accessible surface: 455.127  Positive charged surface: 284.436  Negative charged surface: 170.69  Volume: 205
  Hydrophobic surface: 189.939  Hydrophilic surface: 265.188
 
 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.