MMsINC Database Search


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MMsINC code: MMs00290481

Type: Neutral
Formula: C₁₅H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1\C=C/c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H13N3/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-10H,16H2,(H,17,18)/p+1/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0212 kcal/mol

Physical Properties
Molecular Weight: 236.298 g/mol	logS: -3.58017	SlogP: 2.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0832816	Sterimol/B1: 3.50082	Sterimol/B2: 3.64354	Sterimol/B3: 3.64425
Sterimol/B4: 6.36442	Sterimol/L: 13.4205

Surface and Volume Properties
Accessible surface: 473.316	Positive charged surface: 310.153	Negative charged surface: 163.163	Volume: 240.875
Hydrophobic surface: 359.431	Hydrophilic surface: 113.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs00290482
ASINEX-ZINC03845347