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PUBCHEM-ZINC05840015

 MMsINC code: MMs03410222
Type: Ionized
Formula: C12H21N6O+
SMILES:   OC(Cn1c2ncnc(N)c2nc1)C[NH+](CC)CC
InChI:   InChI=1/C12H20N6O/c1-3-17(4-2)5-9(19)6-18-8-16-10-11(13)14-7-15-12(10)18/h7-9,19H,3-6H2,1-2H3,(H2,13,14,15)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.341 g/mol  logS: -1.72347  SlogP: -1.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121872  Sterimol/B1: 2.06225  Sterimol/B2: 2.40841  Sterimol/B3: 5.0794
  Sterimol/B4: 6.62358  Sterimol/L: 14.4145 
 
 Surface and Volume Properties
  Accessible surface: 509.137  Positive charged surface: 416.964  Negative charged surface: 92.1729  Volume: 262.625
  Hydrophobic surface: 294.924  Hydrophilic surface: 214.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03410221
PUBCHEM-ZINC05840015