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ENAMINE-ZINC02124543

MMsINC code: MMs01248079

Type: Neutral
Formula: C8H12N5O3+
SMILES:   O=C1NC(=Nc2[nH+]cn(c12)COCCO)N
InChI:   InChI=1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)13(3-10-6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-30.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.216 g/mol  logS: -0.72228  SlogP: -1.7754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386829  Sterimol/B1: 2.465  Sterimol/B2: 2.79636  Sterimol/B3: 3.86841
  Sterimol/B4: 5.79946  Sterimol/L: 14.2877 
 
 Surface and Volume Properties
  Accessible surface: 434.413  Positive charged surface: 352.473  Negative charged surface: 81.9397  Volume: 194.75
  Hydrophobic surface: 134.638  Hydrophilic surface: 299.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01248080
ENAMINE-ZINC02124543