MMsINC Database Search


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MMsINC code: MMs03792003

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

n1ccccc1\N=C(\Nc1ccncc1)/c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H16N4/c1-2-8-18-16(6-1)7-5-9-19(18)21(24-17-11-14-22-15-12-17)25-20-10-3-4-13-23-20/h1-15H,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.425 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -4.94636	SlogP: 4.8202	Reactive groups: 0

Topological Properties
Globularity: 0.0565628	Sterimol/B1: 2.69616	Sterimol/B2: 3.18695	Sterimol/B3: 3.5064
Sterimol/B4: 10.1402	Sterimol/L: 14.2784

Surface and Volume Properties
Accessible surface: 560.583	Positive charged surface: 344.44	Negative charged surface: 205.075	Volume: 317.125
Hydrophobic surface: 520.169	Hydrophilic surface: 40.414

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.