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AURORAFEINCHEMIE-ZINC05974885

 MMsINC code: MMs00476661
Type: Ionized
Formula: C12H16N3+
SMILES:   [NH2+]1CCCCC1c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H15N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-2,5-6,11,13H,3-4,7-8H2,(H,14,15)/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -2.10666  SlogP: 1.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592597  Sterimol/B1: 3.06828  Sterimol/B2: 3.16042  Sterimol/B3: 3.342
  Sterimol/B4: 4.42165  Sterimol/L: 13.7772 
 
 Surface and Volume Properties
  Accessible surface: 431.16  Positive charged surface: 316.323  Negative charged surface: 114.837  Volume: 209.375
  Hydrophobic surface: 355.763  Hydrophilic surface: 75.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00476659
AURORAFEINCHEMIE-ZINC05974885