MMsINC Database Search


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MMsINC code: MMs03264692

Type: Neutral
Formula: C₁₉H₁₃IN₂

SMILES:

Ic1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9644 kcal/mol

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

Topological Properties
Globularity: 0.1618	Sterimol/B1: 2.45885	Sterimol/B2: 3.23103	Sterimol/B3: 5.05426
Sterimol/B4: 9.64458	Sterimol/L: 13.9124

Surface and Volume Properties
Accessible surface: 546.513	Positive charged surface: 248.074	Negative charged surface: 292.714	Volume: 304.125
Hydrophobic surface: 506.311	Hydrophilic surface: 40.202

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.