MMsINC Database Search


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MMsINC code: MMs00838471

Type: Neutral
Formula: C₁₈H₁₄FN₄+

SMILES:

Fc1ccc(Nc2n3c([nH+]c2-c2cccnc2)C=CC=C3)cc1

InChI:

InChI=1/C18H13FN4/c19-14-6-8-15(9-7-14)21-18-17(13-4-3-10-20-12-13)22-16-5-1-2-11-23(16)18/h1-12,21H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4855 kcal/mol

Physical Properties
Molecular Weight: 305.336 g/mol	logS: -3.95493	SlogP: 3.7444	Reactive groups: 0

Topological Properties
Globularity: 0.0808543	Sterimol/B1: 2.52258	Sterimol/B2: 3.37438	Sterimol/B3: 3.71588
Sterimol/B4: 9.05794	Sterimol/L: 14.47

Surface and Volume Properties
Accessible surface: 531.009	Positive charged surface: 328.659	Negative charged surface: 202.35	Volume: 291.25
Hydrophobic surface: 454.875	Hydrophilic surface: 76.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00838472
CHEMDIV-ZINC00201177