MMsINC Database Search


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MMsINC code: MMs00073657

Type: Neutral
Formula: C₁₉H₁₂N₅+

SMILES:

[nH+]1c2n(c3c1cccc3)C(N)=C(C#N)C(c1ccccc1)=C2C#N

InChI:

InChI=1/C19H11N5/c20-10-13-17(12-6-2-1-3-7-12)14(11-21)19-23-15-8-4-5-9-16(15)24(19)18(13)22/h1-9H,22H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7558 kcal/mol

Physical Properties
Molecular Weight: 310.34 g/mol	logS: -5.00434	SlogP: 2.55427	Reactive groups: 0

Topological Properties
Globularity: 0.0551824	Sterimol/B1: 3.62124	Sterimol/B2: 3.79374	Sterimol/B3: 5.05161
Sterimol/B4: 5.84083	Sterimol/L: 16.0146

Surface and Volume Properties
Accessible surface: 540.333	Positive charged surface: 299.997	Negative charged surface: 240.336	Volume: 298.25
Hydrophobic surface: 328.88	Hydrophilic surface: 211.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00073658
ASINEX-ZINC00093177