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ASINEX-ZINC00332755

 MMsINC code: MMs00119838
Type: Neutral
Formula: C12H16N5+
SMILES:   [NH2+]=C(Nc1nc(c2cc(ccc2n1)C)CC)N
InChI:   InChI=1/C12H15N5/c1-3-9-8-6-7(2)4-5-10(8)16-12(15-9)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-77.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -4.05091  SlogP: -0.01371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320571  Sterimol/B1: 2.13574  Sterimol/B2: 2.42858  Sterimol/B3: 3.47779
  Sterimol/B4: 8.19614  Sterimol/L: 13.7324 
 
 Surface and Volume Properties
  Accessible surface: 463.046  Positive charged surface: 330.312  Negative charged surface: 127.976  Volume: 229.375
  Hydrophobic surface: 269.096  Hydrophilic surface: 193.95
 
 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


MMs00119839
ASINEX-ZINC00332755