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CHEMBLOCK-ZINC04717853

 MMsINC code: MMs00572710
Type: Ionized
Formula: C15H21N4O2+
SMILES:   O1CC[NH+](CC1)CCn1nc(nc1-c1ccccc1O)C
InChI:   InChI=1/C15H20N4O2/c1-12-16-15(13-4-2-3-5-14(13)20)19(17-12)7-6-18-8-10-21-11-9-18/h2-5,20H,6-11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -2.35837  SlogP: 0.14062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127178  Sterimol/B1: 2.1512  Sterimol/B2: 3.33949  Sterimol/B3: 3.79006
  Sterimol/B4: 10.0395  Sterimol/L: 12.9908 
 
 Surface and Volume Properties
  Accessible surface: 533.618  Positive charged surface: 391.213  Negative charged surface: 142.405  Volume: 287.5
  Hydrophobic surface: 435.223  Hydrophilic surface: 98.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00572709
CHEMBLOCK-ZINC04717853