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CHEMBLOCK-ZINC06110178

 MMsINC code: MMs00581162
Type: Neutral
Formula: C16H18N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)NCC=C)N(C)c1ccccc1
InChI:   InChI=1/C16H17N7/c1-3-9-18-14-19-15(22(2)13-7-5-4-6-8-13)21-16(20-14)23-11-10-17-12-23/h3-8,10-12H,1,9H2,2H3,(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)=-43.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.369 g/mol  logS: -4.59708  SlogP: 1.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435649  Sterimol/B1: 3.1352  Sterimol/B2: 3.17662  Sterimol/B3: 3.19194
  Sterimol/B4: 10.7609  Sterimol/L: 15.4691 
 
 Surface and Volume Properties
  Accessible surface: 589.335  Positive charged surface: 449.198  Negative charged surface: 140.136  Volume: 305
  Hydrophobic surface: 369.013  Hydrophilic surface: 220.322
 
 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


MMs00581163
CHEMBLOCK-ZINC06110178