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IBS-ZINC06645494

 MMsINC code: MMs01958936
Type: Ionized
Formula: C13H18N3+
SMILES:   [NH2+]1CCC(CC1)c1nc2c(n1C)cccc2
InChI:   InChI=1/C13H17N3/c1-16-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.308 g/mol  logS: -1.73493  SlogP: 1.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100591  Sterimol/B1: 2.0137  Sterimol/B2: 3.62108  Sterimol/B3: 3.66105
  Sterimol/B4: 6.91838  Sterimol/L: 13.591 
 
 Surface and Volume Properties
  Accessible surface: 440.714  Positive charged surface: 344.946  Negative charged surface: 95.7677  Volume: 229.25
  Hydrophobic surface: 369.184  Hydrophilic surface: 71.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01958934
IBS-ZINC06645494