MMsINC Database Search


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MMsINC code: MMs03109977

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1cncc(-c2cc(ccc2)C#N)c1NCc1ccccc1

InChI:

InChI=1/C18H14N4/c19-10-15-7-4-8-16(9-15)17-12-20-13-22-18(17)21-11-14-5-2-1-3-6-14/h1-9,12-13H,11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5834 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -4.94067	SlogP: 3.89378	Reactive groups: 0

Topological Properties
Globularity: 0.134165	Sterimol/B1: 3.60193	Sterimol/B2: 3.74518	Sterimol/B3: 4.05986
Sterimol/B4: 7.92526	Sterimol/L: 13.8545

Surface and Volume Properties
Accessible surface: 541.547	Positive charged surface: 328.182	Negative charged surface: 209.175	Volume: 285.875
Hydrophobic surface: 392.553	Hydrophilic surface: 148.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.