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CHEMBLOCK-ZINC00108831

 MMsINC code: MMs00498948
Type: Neutral
Formula: C16H20N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)NC(C)C)N(C)c1ccccc1
InChI:   InChI=1/C16H19N7/c1-12(2)18-14-19-15(22(3)13-7-5-4-6-8-13)21-16(20-14)23-10-9-17-11-23/h4-12H,1-3H3,(H,18,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-39.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.385 g/mol  logS: -4.75527  SlogP: 2.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552997  Sterimol/B1: 2.09126  Sterimol/B2: 3.26498  Sterimol/B3: 4.62797
  Sterimol/B4: 9.44883  Sterimol/L: 15.1662 
 
 Surface and Volume Properties
  Accessible surface: 585.65  Positive charged surface: 460.605  Negative charged surface: 125.045  Volume: 310.875
  Hydrophobic surface: 391.07  Hydrophilic surface: 194.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00498949
CHEMBLOCK-ZINC00108831