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CHEMBRIDGE-ZINC00075727

 MMsINC code: MMs00586328
Type: Neutral
Formula: C14H18N5+
SMILES:   [NH2+]=C(Nc1ccccc1C)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C14H17N5/c1-9-6-4-5-7-12(9)18-13(15)19-14-16-10(2)8-11(3)17-14/h4-8H,1-3H3,(H3,15,16,17,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-60.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -3.72027  SlogP: 1.04096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488305  Sterimol/B1: 2.25091  Sterimol/B2: 2.77671  Sterimol/B3: 4.14506
  Sterimol/B4: 7.0763  Sterimol/L: 15.0667 
 
 Surface and Volume Properties
  Accessible surface: 499.206  Positive charged surface: 339.038  Negative charged surface: 160.167  Volume: 262.5
  Hydrophobic surface: 386.409  Hydrophilic surface: 112.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00586329
CHEMBRIDGE-ZINC00075727