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PUBCHEM-ZINC05494307

 MMsINC code: MMs03285975
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)NC(N)=C1CCCCC(O)=O
InChI:   InChI=1/C9H13N3O4/c10-7-5(3-1-2-4-6(13)14)8(15)12-9(16)11-7/h1-4H2,(H,13,14)(H4,10,11,12,15,16)

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Potential Energy
Epot(MMFF94)=-31.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.94543  SlogP: -0.3589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651058  Sterimol/B1: 2.84113  Sterimol/B2: 3.39795  Sterimol/B3: 3.97174
  Sterimol/B4: 4.44507  Sterimol/L: 14.8657 
 
 Surface and Volume Properties
  Accessible surface: 420.487  Positive charged surface: 272.432  Negative charged surface: 148.055  Volume: 197.125
  Hydrophobic surface: 117.818  Hydrophilic surface: 302.669
 
 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


MMs03285976
PUBCHEM-ZINC05494307