MMsINC Database Search


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MMsINC code: MMs00082157

Type: Neutral
Formula: C₁₈H₁₈N₅+

SMILES:

[nH+]1c2c([nH]c1/C(=C/Nc1ccc(N(C)C)cc1)/C#N)cccc2

InChI:

InChI=1/C18H17N5/c1-23(2)15-9-7-14(8-10-15)20-12-13(11-19)18-21-16-5-3-4-6-17(16)22-18/h3-10,12,20H,1-2H3,(H,21,22)/p+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2262 kcal/mol

Physical Properties
Molecular Weight: 304.377 g/mol	logS: -3.76331	SlogP: 3.02458	Reactive groups: 0

Topological Properties
Globularity: 0.00905709	Sterimol/B1: 2.484	Sterimol/B2: 2.97513	Sterimol/B3: 4.59835
Sterimol/B4: 5.91763	Sterimol/L: 19.2241

Surface and Volume Properties
Accessible surface: 586.742	Positive charged surface: 386.945	Negative charged surface: 199.797	Volume: 305
Hydrophobic surface: 445.85	Hydrophilic surface: 140.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00082158
ASINEX-ZINC00144253