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ENAMINE-ZINC07159829

 MMsINC code: MMs01723829
Type: Neutral
Formula: C10H14N3+
SMILES:   [NH+](/Cc1ccncc1)=C/1\NCCC\1
InChI:   InChI=1/C10H13N3/c1-2-10(12-5-1)13-8-9-3-6-11-7-4-9/h3-4,6-7H,1-2,5,8H2,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.243 g/mol  logS: -0.57578  SlogP: -0.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105232  Sterimol/B1: 2.45845  Sterimol/B2: 3.07422  Sterimol/B3: 3.50446
  Sterimol/B4: 4.84148  Sterimol/L: 12.5749 
 
 Surface and Volume Properties
  Accessible surface: 406.062  Positive charged surface: 336.152  Negative charged surface: 69.91  Volume: 186.75
  Hydrophobic surface: 318.118  Hydrophilic surface: 87.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01723830
ENAMINE-ZINC07159829