MMsINC Database Search


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MMsINC code: MMs02814411

Type: Neutral
Formula: C₂₁H₁₅N₃

SMILES:

n1c2n(cc(c2c(cc1C)-c1ccccc1)C#N)-c1ccccc1

InChI:

InChI=1/C21H15N3/c1-15-12-19(16-8-4-2-5-9-16)20-17(13-22)14-24(21(20)23-15)18-10-6-3-7-11-18/h2-12,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.621 kcal/mol

Physical Properties
Molecular Weight: 309.372 g/mol	logS: -6.93483	SlogP: 4.8726	Reactive groups: 0

Topological Properties
Globularity: 0.0570462	Sterimol/B1: 2.00637	Sterimol/B2: 3.12165	Sterimol/B3: 3.18691
Sterimol/B4: 9.32061	Sterimol/L: 16.4682

Surface and Volume Properties
Accessible surface: 556.362	Positive charged surface: 307.594	Negative charged surface: 239.725	Volume: 314.25
Hydrophobic surface: 486.03	Hydrophilic surface: 70.332

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.