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PUBCHEM-ZINC03870971

 MMsINC code: MMs03080078
Type: Neutral
Formula: C7H12N3O4+
SMILES:   OC1C(O)C(O)c2[n+]([nH]nc2)C1CO
InChI:   InChI=1/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=79.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.19 g/mol  logS: 1.32404  SlogP: -2.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155731  Sterimol/B1: 2.5619  Sterimol/B2: 2.78766  Sterimol/B3: 3.54266
  Sterimol/B4: 7.16453  Sterimol/L: 10.3008 
 
 Surface and Volume Properties
  Accessible surface: 358.656  Positive charged surface: 281.249  Negative charged surface: 77.4067  Volume: 168.375
  Hydrophobic surface: 148.943  Hydrophilic surface: 209.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs03080079
PUBCHEM-ZINC03870971