MMsINC Database Search


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MMsINC code: MMs00638721

Type: Neutral
Formula: C₁₇H₁₅IN₂

SMILES:

Ic1cc(\N=C\c2c3c([nH]c2C)cccc3)ccc1C

InChI:

InChI=1/C17H15IN2/c1-11-7-8-13(9-16(11)18)19-10-15-12(2)20-17-6-4-3-5-14(15)17/h3-10,20H,1-2H3/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3337 kcal/mol

Physical Properties
Molecular Weight: 374.225 g/mol	logS: -5.0649	SlogP: 5.13994	Reactive groups: 0

Topological Properties
Globularity: 0.0283019	Sterimol/B1: 2.72008	Sterimol/B2: 4.19608	Sterimol/B3: 4.37819
Sterimol/B4: 5.82119	Sterimol/L: 16.0248

Surface and Volume Properties
Accessible surface: 547.303	Positive charged surface: 264.807	Negative charged surface: 276.741	Volume: 293.25
Hydrophobic surface: 504.612	Hydrophilic surface: 42.691

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.