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OAKWOOD-ZINC04299058

 MMsINC code: MMs02552618
Type: Ionized
Formula: C11H16N3O+
SMILES:   O=C(N1CCC([NH3+])CC1)c1ccncc1
InChI:   InChI=1/C11H15N3O/c12-10-3-7-14(8-4-10)11(15)9-1-5-13-6-2-9/h1-2,5-6,10H,3-4,7-8,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.269 g/mol  logS: -0.38623  SlogP: -0.0719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157362  Sterimol/B1: 2.46805  Sterimol/B2: 3.63897  Sterimol/B3: 4.14602
  Sterimol/B4: 4.87061  Sterimol/L: 12.5245 
 
 Surface and Volume Properties
  Accessible surface: 418.892  Positive charged surface: 338.239  Negative charged surface: 80.653  Volume: 210.125
  Hydrophobic surface: 302.229  Hydrophilic surface: 116.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02552617
OAKWOOD-ZINC04299058