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PUBCHEM-ZINC01588046

 MMsINC code: MMs02815477
Type: Ionized
Formula: C11H19N6O2+
SMILES:   OC(Cn1c2c(nc1)ncnc2N)C[NH+](CCO)C
InChI:   InChI=1/C11H18N6O2/c1-16(2-3-18)4-8(19)5-17-7-15-11-9(17)10(12)13-6-14-11/h6-8,18-19H,2-5H2,1H3,(H2,12,13,14)/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -0.86651  SlogP: -2.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126224  Sterimol/B1: 2.96254  Sterimol/B2: 3.44565  Sterimol/B3: 4.14893
  Sterimol/B4: 5.0725  Sterimol/L: 14.3946 
 
 Surface and Volume Properties
  Accessible surface: 490.458  Positive charged surface: 401.083  Negative charged surface: 89.3754  Volume: 256
  Hydrophobic surface: 233.147  Hydrophilic surface: 257.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs02815476
PUBCHEM-ZINC01588046