MMsINC Database Search


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MMsINC code: MMs03138075

Type: Neutral
Formula: C₁₉H₁₃IN₂

SMILES:

Ic1ccccc1Nc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C19H13IN2/c20-15-9-3-6-12-18(15)22-19-13-7-1-4-10-16(13)21-17-11-5-2-8-14(17)19/h1-12H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.28 kcal/mol

Physical Properties
Molecular Weight: 396.231 g/mol	logS: -6.43194	SlogP: 5.7362	Reactive groups: 0

Topological Properties
Globularity: 0.171013	Sterimol/B1: 2.50811	Sterimol/B2: 4.52204	Sterimol/B3: 5.03901
Sterimol/B4: 9.77811	Sterimol/L: 12.6327

Surface and Volume Properties
Accessible surface: 534.913	Positive charged surface: 240.646	Negative charged surface: 287.454	Volume: 302.875
Hydrophobic surface: 503.234	Hydrophilic surface: 31.679

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.