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NCID-ZINC05437915

 MMsINC code: MMs02462260
Type: Neutral
Formula: C5H7N3O4
SMILES:   O=C1NC(=O)NC(C(O)=O)C1N
InChI:   InChI=1/C5H7N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h1-2H,6H2,(H,10,11)(H2,7,8,9,12)/t1-,2+/m0/s1

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Potential Energy
Epot(MMFF94)=4.08887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.128 g/mol  logS: 0.17232  SlogP: -2.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444549  Sterimol/B1: 2.65857  Sterimol/B2: 3.15868  Sterimol/B3: 3.89479
  Sterimol/B4: 5.38372  Sterimol/L: 8.45092 
 
 Surface and Volume Properties
  Accessible surface: 317.022  Positive charged surface: 184.469  Negative charged surface: 132.553  Volume: 131.875
  Hydrophobic surface: 32.1149  Hydrophilic surface: 284.9071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02462261
NCID-ZINC05437915