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PUBCHEM-ZINC04085879

 MMsINC code: MMs03089051
Type: Neutral
Formula: C9H13N3O5
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1NC(OCC)=O
InChI:   InChI=1/C9H13N3O5/c1-4-17-8(15)10-5-6(13)11(2)9(16)12(3)7(5)14/h5H,4H2,1-3H3,(H,10,15)

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Potential Energy
Epot(MMFF94)=-1.97384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.219 g/mol  logS: -0.89241  SlogP: -0.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563213  Sterimol/B1: 2.47687  Sterimol/B2: 4.05802  Sterimol/B3: 4.19174
  Sterimol/B4: 4.99489  Sterimol/L: 13.6778 
 
 Surface and Volume Properties
  Accessible surface: 445.126  Positive charged surface: 329.89  Negative charged surface: 115.237  Volume: 209
  Hydrophobic surface: 268.678  Hydrophilic surface: 176.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.