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PUBCHEM-ZINC00967238

 MMsINC code: MMs02745987
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1NC(=O)CO
InChI:   InChI=1/C8H12N4O4/c1-11-6(9)5(10-4(14)3-13)7(15)12(2)8(11)16/h13H,3,9H2,1-2H3,(H,10,14)

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Potential Energy
Epot(MMFF94)=53.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.28277  SlogP: -2.2535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516156  Sterimol/B1: 2.46205  Sterimol/B2: 2.56008  Sterimol/B3: 2.99647
  Sterimol/B4: 6.99537  Sterimol/L: 12.3703 
 
 Surface and Volume Properties
  Accessible surface: 410.891  Positive charged surface: 317.259  Negative charged surface: 93.6314  Volume: 192.125
  Hydrophobic surface: 199.355  Hydrophilic surface: 211.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.