MMsINC Database Search


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MMsINC code: MMs01461326

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1ccc(cc1)C(NN=C(c1ccccc1)c1ccccc1)=C

InChI:

InChI=1/C20H17N3/c1-16(17-12-14-21-15-13-17)22-23-20(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.733 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -4.32129	SlogP: 4.0945	Reactive groups: 1

Topological Properties
Globularity: 0.0254923	Sterimol/B1: 2.58327	Sterimol/B2: 2.7396	Sterimol/B3: 3.05564
Sterimol/B4: 9.17099	Sterimol/L: 15.9529

Surface and Volume Properties
Accessible surface: 559.727	Positive charged surface: 326.407	Negative charged surface: 233.32	Volume: 309.75
Hydrophobic surface: 494.411	Hydrophilic surface: 65.316

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.