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NCID-ZINC01652893

 MMsINC code: MMs02292025
Type: Neutral
Formula: C8H12N5O+
SMILES:   O(C)c1nc(nc2[n+](cn(c12)C)C)N
InChI:   InChI=1/C8H12N5O/c1-12-4-13(2)6-5(12)7(14-3)11-8(9)10-6/h4H,1-3H3,(H2,9,10,11)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.78144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.218 g/mol  logS: -1.91983  SlogP: 0.102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030993  Sterimol/B1: 2.1055  Sterimol/B2: 2.51293  Sterimol/B3: 2.5185
  Sterimol/B4: 8.38076  Sterimol/L: 11.3463 
 
 Surface and Volume Properties
  Accessible surface: 401.11  Positive charged surface: 378.806  Negative charged surface: 22.3038  Volume: 182.625
  Hydrophobic surface: 213.552  Hydrophilic surface: 187.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.