MMsINC Database Search


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MMsINC code: MMs03205020

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1c2n(cc1-c1ccccc1)-c1c(CC2)cccc1

InChI:

InChI=1/C17H14N2/c1-2-6-13(7-3-1)15-12-19-16-9-5-4-8-14(16)10-11-17(19)18-15/h1-9,12H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9484 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.15287	SlogP: 3.63784	Reactive groups: 0

Topological Properties
Globularity: 0.0127605	Sterimol/B1: 2.90748	Sterimol/B2: 2.96284	Sterimol/B3: 4.39846
Sterimol/B4: 5.1948	Sterimol/L: 15.3417

Surface and Volume Properties
Accessible surface: 479.854	Positive charged surface: 276.565	Negative charged surface: 203.29	Volume: 251.875
Hydrophobic surface: 454.368	Hydrophilic surface: 25.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.