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PUBCHEM-ZINC06170761

 MMsINC code: MMs03579060
Type: Ionized
Formula: C13H18N5+
SMILES:   [NH2+]=C(Nc1nc(nc2c1cccc2)C(C)(C)C)N
InChI:   InChI=1/C13H17N5/c1-13(2,3)11-16-9-7-5-4-6-8(9)10(17-11)18-12(14)15/h4-7H,1-3H3,(H4,14,15,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-51.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.322 g/mol  logS: -3.36895  SlogP: 0.413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839408  Sterimol/B1: 2.40009  Sterimol/B2: 4.50479  Sterimol/B3: 4.91247
  Sterimol/B4: 7.54658  Sterimol/L: 11.9499 
 
 Surface and Volume Properties
  Accessible surface: 477.23  Positive charged surface: 334.324  Negative charged surface: 137.723  Volume: 250.125
  Hydrophobic surface: 287.688  Hydrophilic surface: 189.542
 
 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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Parent related molecule:


MMs03579059
PUBCHEM-ZINC06170761