MMsINC Database Search


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MMsINC code: MMs00371265

Type: Neutral
Formula: C₁₅H₁₁IN₂

SMILES:

Ic1cc2c3c(n(c2cc1)CCC#N)cccc3

InChI:

InChI=1/C15H11IN2/c16-11-6-7-15-13(10-11)12-4-1-2-5-14(12)18(15)9-3-8-17/h1-2,4-7,10H,3,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3621 kcal/mol

Physical Properties
Molecular Weight: 346.171 g/mol	logS: -4.66628	SlogP: 4.57918	Reactive groups: 0

Topological Properties
Globularity: 0.0523674	Sterimol/B1: 2.55646	Sterimol/B2: 2.69489	Sterimol/B3: 2.75543
Sterimol/B4: 9.44768	Sterimol/L: 13.8352

Surface and Volume Properties
Accessible surface: 490.401	Positive charged surface: 207.367	Negative charged surface: 272.177	Volume: 260
Hydrophobic surface: 409.101	Hydrophilic surface: 81.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.