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PUBCHEM-ZINC05883915

 MMsINC code: MMs03427736
Type: Ionized
Formula: C8H15N4O3+
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])C[NH2+]CC
InChI:   InChI=1/C8H14N4O3/c1-2-9-5-7(13)6-11-4-3-10-8(11)12(14)15/h3-4,7,9,13H,2,5-6H2,1H3/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.233 g/mol  logS: -1.1423  SlogP: -0.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633057  Sterimol/B1: 2.51888  Sterimol/B2: 3.67414  Sterimol/B3: 4.22282
  Sterimol/B4: 4.3264  Sterimol/L: 13.7464 
 
 Surface and Volume Properties
  Accessible surface: 424.683  Positive charged surface: 290.353  Negative charged surface: 134.33  Volume: 198
  Hydrophobic surface: 238.468  Hydrophilic surface: 186.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03427735
PUBCHEM-ZINC05883915