MMsINC Database Search


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MMsINC code: MMs03210028

Type: Neutral
Formula: C₁₅H₁₂IN₃O

SMILES:

Ic1c2nc3cc(NC(=O)C)ccc3cc2ccc1N

InChI:

InChI=1/C15H12IN3O/c1-8(20)18-11-4-2-9-6-10-3-5-12(17)14(16)15(10)19-13(9)7-11/h2-7H,17H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7705 kcal/mol

Physical Properties
Molecular Weight: 377.185 g/mol	logS: -4.74195	SlogP: 3.5332	Reactive groups: 0

Topological Properties
Globularity: 0.00744428	Sterimol/B1: 2.53865	Sterimol/B2: 2.58248	Sterimol/B3: 4.99032
Sterimol/B4: 5.22487	Sterimol/L: 16.3094

Surface and Volume Properties
Accessible surface: 510.467	Positive charged surface: 256.283	Negative charged surface: 243.637	Volume: 271.75
Hydrophobic surface: 389.864	Hydrophilic surface: 120.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.