MMsINC Database Search


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MMsINC code: MMs02670714

Type: Neutral
Formula: C₁₈H₁₁N₃

SMILES:

n1c-2n(cc1-c1ccc(cc1)C#N)C=Cc1c-2cccc1

InChI:

InChI=1/C18H11N3/c19-11-13-5-7-15(8-6-13)17-12-21-10-9-14-3-1-2-4-16(14)18(21)20-17/h1-10,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8756 kcal/mol

Physical Properties
Molecular Weight: 269.307 g/mol	logS: -5.70985	SlogP: 4.03008	Reactive groups: 0

Topological Properties
Globularity: 2.83978e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10282	Sterimol/B3: 3.4695
Sterimol/B4: 6.12626	Sterimol/L: 17.3219

Surface and Volume Properties
Accessible surface: 505.252	Positive charged surface: 257.885	Negative charged surface: 247.367	Volume: 268.25
Hydrophobic surface: 405.532	Hydrophilic surface: 99.72

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.