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NCID-ZINC01695653

 MMsINC code: MMs02326565
Type: Neutral
Formula: C17H20N5+
SMILES:   [NH2+]=C(N\N=C/c1ccc(cc1)C)N\N=C\c1ccc(cc1)C
InChI:   InChI=1/C17H19N5/c1-13-3-7-15(8-4-13)11-19-21-17(18)22-20-12-16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H3,18,21,22)/p+1/b19-11-,20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -4.74282  SlogP: 0.96574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170542  Sterimol/B1: 2.21212  Sterimol/B2: 3.11606  Sterimol/B3: 3.17172
  Sterimol/B4: 7.3162  Sterimol/L: 19.5964 
 
 Surface and Volume Properties
  Accessible surface: 611.294  Positive charged surface: 403.928  Negative charged surface: 207.366  Volume: 308
  Hydrophobic surface: 466.665  Hydrophilic surface: 144.629
 
 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


MMs02326566
NCID-ZINC01695653