MMsINC Database Search


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MMsINC code: MMs02160761

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

N(\C=C\C=C\C=C(C#N)C#N)(C)c1ccccc1

InChI:

InChI=1/C15H13N3/c1-18(15-9-5-2-6-10-15)11-7-3-4-8-14(12-16)13-17/h2-11H,1H3/b4-3+,11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1785 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.67428	SlogP: 3.16627	Reactive groups: 0

Topological Properties
Globularity: 0.003157	Sterimol/B1: 2.0988	Sterimol/B2: 2.17702	Sterimol/B3: 2.51325
Sterimol/B4: 6.48402	Sterimol/L: 17.4341

Surface and Volume Properties
Accessible surface: 506.231	Positive charged surface: 258.228	Negative charged surface: 248.003	Volume: 248.625
Hydrophobic surface: 354.874	Hydrophilic surface: 151.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.