MMsINC Database Search


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MMsINC code: MMs02197931

Type: Neutral
Formula: C₁₆H₁₂IN₃O₂

SMILES:

Ic1ccc(cc1)C(=O)N\N=C\1/c2cc(ccc2NC/1=O)C

InChI:

InChI=1/C16H12IN3O2/c1-9-2-7-13-12(8-9)14(16(22)18-13)19-20-15(21)10-3-5-11(17)6-4-10/h2-8H,1H3,(H,20,21)(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8016 kcal/mol

Physical Properties
Molecular Weight: 405.195 g/mol	logS: -5.65332	SlogP: 2.68582	Reactive groups: 0

Topological Properties
Globularity: 0.00242689	Sterimol/B1: 2.29627	Sterimol/B2: 2.36188	Sterimol/B3: 2.51222
Sterimol/B4: 6.73856	Sterimol/L: 18.6479

Surface and Volume Properties
Accessible surface: 568.652	Positive charged surface: 258.433	Negative charged surface: 310.219	Volume: 294.5
Hydrophobic surface: 434.163	Hydrophilic surface: 134.489

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.