MMsINC Database Search


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MMsINC code: MMs03282207

Type: Neutral
Formula: C₁₇H₁₄N₄

SMILES:

[nH]1cc(c2c1cccc2)C1C(C#N)C(=NC(C)=C1C#N)C

InChI:

InChI=1/C17H14N4/c1-10-13(7-18)17(14(8-19)11(2)21-10)15-9-20-16-6-4-3-5-12(15)16/h3-6,9,13,17,20H,1-2H3/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5993 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -3.26623	SlogP: 3.66337	Reactive groups: 0

Topological Properties
Globularity: 0.241183	Sterimol/B1: 2.0184	Sterimol/B2: 4.16333	Sterimol/B3: 4.96962
Sterimol/B4: 8.55486	Sterimol/L: 12.9783

Surface and Volume Properties
Accessible surface: 507.168	Positive charged surface: 264.216	Negative charged surface: 238.781	Volume: 271.625
Hydrophobic surface: 333.643	Hydrophilic surface: 173.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03282208
PUBCHEM-ZINC05482410