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PUBCHEM-ZINC00000510

 MMsINC code: MMs02625169
Type: Neutral
Formula: C7H11N3O4
SMILES:   O(CC(O)Cn1ccnc1[N+](=O)[O-])C
InChI:   InChI=1/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.182 g/mol  logS: -1.21518  SlogP: 0.065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067472  Sterimol/B1: 2.36813  Sterimol/B2: 3.36803  Sterimol/B3: 3.86906
  Sterimol/B4: 4.90376  Sterimol/L: 12.3815 
 
 Surface and Volume Properties
  Accessible surface: 386.964  Positive charged surface: 267.481  Negative charged surface: 119.483  Volume: 173.375
  Hydrophobic surface: 238.164  Hydrophilic surface: 148.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.