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PUBCHEM-ZINC01588044

 MMsINC code: MMs02815473
Type: Ionized
Formula: C12H21N6O3+
SMILES:   OC(Cn1c2ncnc(N)c2nc1)C[NH+](CCO)CCO
InChI:   InChI=1/C12H20N6O3/c13-11-10-12(15-7-14-11)18(8-16-10)6-9(21)5-17(1-3-19)2-4-20/h7-9,19-21H,1-6H2,(H2,13,14,15)/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.339 g/mol  logS: -0.66397  SlogP: -3.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110824  Sterimol/B1: 2.98038  Sterimol/B2: 3.03561  Sterimol/B3: 4.72581
  Sterimol/B4: 6.59381  Sterimol/L: 15.0218 
 
 Surface and Volume Properties
  Accessible surface: 529.257  Positive charged surface: 458.626  Negative charged surface: 70.6312  Volume: 279.25
  Hydrophobic surface: 263.257  Hydrophilic surface: 266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs02815472
PUBCHEM-ZINC01588044