MMsINC Database Search


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MMsINC code: MMs00073069

Type: Tautomer
Formula: C₁₅H₁₄N₄+2

SMILES:

[nH+]1c2c([nH]c1-c1cc3[nH]c([nH+]c3cc1)C)cccc2

InChI:

InChI=1/C15H12N4/c1-9-16-13-7-6-10(8-14(13)17-9)15-18-11-4-2-3-5-12(11)19-15/h2-8H,1H3,(H,16,17)(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3582 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -4.85345	SlogP: 2.25282	Reactive groups: 0

Topological Properties
Globularity: 0.015711	Sterimol/B1: 2.38904	Sterimol/B2: 2.88258	Sterimol/B3: 3.2056
Sterimol/B4: 5.35517	Sterimol/L: 16.3994

Surface and Volume Properties
Accessible surface: 484.022	Positive charged surface: 325.706	Negative charged surface: 158.316	Volume: 246.75
Hydrophobic surface: 343.255	Hydrophilic surface: 140.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs00073068
ASINEX-ZINC00089324