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PUBCHEM-ZINC05647519

 MMsINC code: MMs03334348
Type: Neutral
Formula: C7H11N3O4
SMILES:   OC(CCn1ccnc1[N+](=O)[O-])CO
InChI:   InChI=1/C7H11N3O4/c11-5-6(12)1-3-9-4-2-8-7(9)10(13)14/h2,4,6,11-12H,1,3,5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.182 g/mol  logS: -1.07177  SlogP: -0.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920213  Sterimol/B1: 2.20663  Sterimol/B2: 2.94057  Sterimol/B3: 3.68175
  Sterimol/B4: 5.87513  Sterimol/L: 12.2911 
 
 Surface and Volume Properties
  Accessible surface: 389.609  Positive charged surface: 245.495  Negative charged surface: 144.113  Volume: 172
  Hydrophobic surface: 176.025  Hydrophilic surface: 213.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.