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CHEMBLOCK-ZINC04769779

 MMsINC code: MMs00577808
Type: Ionized
Formula: C10H16N3O+
SMILES:   O=C(N(C)c1ccccc1)NCC[NH3+]
InChI:   InChI=1/C10H15N3O/c1-13(10(14)12-8-7-11)9-5-3-2-4-6-9/h2-6H,7-8,11H2,1H3,(H,12,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.258 g/mol  logS: -0.98917  SlogP: 0.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412934  Sterimol/B1: 1.969  Sterimol/B2: 2.70916  Sterimol/B3: 3.01619
  Sterimol/B4: 6.67716  Sterimol/L: 13.8089 
 
 Surface and Volume Properties
  Accessible surface: 431.3  Positive charged surface: 332.827  Negative charged surface: 98.4723  Volume: 204.875
  Hydrophobic surface: 313.16  Hydrophilic surface: 118.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00577807
CHEMBLOCK-ZINC04769779