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NCID-ZINC01652892

 MMsINC code: MMs02292024
Type: Neutral
Formula: C9H14N5O+
SMILES:   O(C)c1nc(nc2[n+](cn(c12)C)C)NC
InChI:   InChI=1/C9H14N5O/c1-10-9-11-7-6(8(12-9)15-4)13(2)5-14(7)3/h5H,1-4H3,(H,10,11,12)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.859846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.245 g/mol  logS: -1.99541  SlogP: 0.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312081  Sterimol/B1: 2.5122  Sterimol/B2: 2.51252  Sterimol/B3: 3.23842
  Sterimol/B4: 6.78904  Sterimol/L: 11.5021 
 
 Surface and Volume Properties
  Accessible surface: 429.091  Positive charged surface: 416.207  Negative charged surface: 12.8837  Volume: 203
  Hydrophobic surface: 283.434  Hydrophilic surface: 145.657
 
 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.