MMsINC Database Search


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MMsINC code: MMs00541273

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[NH2+](Cc1ccncc1)CCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5342 kcal/mol

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

Topological Properties
Globularity: 0.0308265	Sterimol/B1: 2.57051	Sterimol/B2: 2.99247	Sterimol/B3: 3.20419
Sterimol/B4: 6.90278	Sterimol/L: 16.2575

Surface and Volume Properties
Accessible surface: 519.114	Positive charged surface: 367.462	Negative charged surface: 147.141	Volume: 268.5
Hydrophobic surface: 424.415	Hydrophilic surface: 94.699

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

MMs00541274
CHEMBLOCK-ZINC04000246