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NCID-ZINC05395783

 MMsINC code: MMs02459110
Type: Neutral
Formula: C17H20N5+
SMILES:   [NH2+]=C(N(\N=C/c1ccccc1)C)N(\N=C\c1ccccc1)C
InChI:   InChI=1/C17H19N5/c1-21(19-13-15-9-5-3-6-10-15)17(18)22(2)20-14-16-11-7-4-8-12-16/h3-14,18H,1-2H3/p+1/b18-17?,19-13-,20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -3.583  SlogP: 1.0333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842914  Sterimol/B1: 2.27763  Sterimol/B2: 2.95621  Sterimol/B3: 5.4031
  Sterimol/B4: 5.90755  Sterimol/L: 18.2042 
 
 Surface and Volume Properties
  Accessible surface: 573.824  Positive charged surface: 391.199  Negative charged surface: 182.624  Volume: 310.5
  Hydrophobic surface: 495.574  Hydrophilic surface: 78.25
 
 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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Ions/Tautomers related molecules


MMs02459111
NCID-ZINC05395783