MMsINC Database Search


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MMsINC code: MMs00095625

Type: Neutral
Formula: C₂₀H₁₅N₃

SMILES:

N/1c2c(cccc2)\C(=N/c2ccccc2)\C\1=N\c1ccccc1

InChI:

InChI=1/C20H15N3/c1-3-9-15(10-4-1)21-19-17-13-7-8-14-18(17)23-20(19)22-16-11-5-2-6-12-16/h1-14H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.816 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -5.87798	SlogP: 4.9631	Reactive groups: 0

Topological Properties
Globularity: 0.0571977	Sterimol/B1: 2.83384	Sterimol/B2: 3.27174	Sterimol/B3: 3.45972
Sterimol/B4: 7.54358	Sterimol/L: 16.316

Surface and Volume Properties
Accessible surface: 544.225	Positive charged surface: 306.673	Negative charged surface: 237.552	Volume: 295.25
Hydrophobic surface: 501.475	Hydrophilic surface: 42.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.