MMsINC Database Search


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MMsINC code: MMs00275169

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[NH2+](Cc1cccnc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3/c1-2-6-16-15(5-1)14(12-19-16)7-9-18-11-13-4-3-8-17-10-13/h1-6,8,10,12,18-19H,7,9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0889 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -1.96212	SlogP: 2.13537	Reactive groups: 0

Topological Properties
Globularity: 0.0298818	Sterimol/B1: 2.56478	Sterimol/B2: 2.86461	Sterimol/B3: 3.39648
Sterimol/B4: 6.74838	Sterimol/L: 16.9884

Surface and Volume Properties
Accessible surface: 522.719	Positive charged surface: 361.804	Negative charged surface: 155.89	Volume: 268.375
Hydrophobic surface: 426.731	Hydrophilic surface: 95.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs00275170
ASINEX-ZINC02573293