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ENAMINE-ZINC02719611

 MMsINC code: MMs01286257
Type: Neutral
Formula: C13H14N5+
SMILES:   [nH+]1c2ncnc(NC(C)c3ccccc3)c2[nH]c1
InChI:   InChI=1/C13H13N5/c1-9(10-5-3-2-4-6-10)18-13-11-12(15-7-14-11)16-8-17-13/h2-9H,1H3,(H2,14,15,16,17,18)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.29 g/mol  logS: -3.65038  SlogP: 2.0406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125273  Sterimol/B1: 2.14284  Sterimol/B2: 2.51047  Sterimol/B3: 4.81911
  Sterimol/B4: 6.62469  Sterimol/L: 13.8388 
 
 Surface and Volume Properties
  Accessible surface: 474.732  Positive charged surface: 342.85  Negative charged surface: 131.881  Volume: 239.125
  Hydrophobic surface: 281.135  Hydrophilic surface: 193.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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


MMs01286258
ENAMINE-ZINC02719611