MMsINC Database Search


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MMsINC code: MMs00093525

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1Cc1ccc(N)cc1)cccc2

InChI:

InChI=1/C14H13N3/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1964 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -3.13582	SlogP: 2.15497	Reactive groups: 0

Topological Properties
Globularity: 0.0755722	Sterimol/B1: 3.63631	Sterimol/B2: 3.64428	Sterimol/B3: 3.64775
Sterimol/B4: 4.70339	Sterimol/L: 14.6537

Surface and Volume Properties
Accessible surface: 465.925	Positive charged surface: 313.153	Negative charged surface: 152.772	Volume: 229
Hydrophobic surface: 341.432	Hydrophilic surface: 124.493

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

MMs00093526
ASINEX-ZINC00215272