MMsINC Database Search


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MMsINC code: MMs02804737

Type: Neutral
Formula: C₁₇H₁₂IN₃O₂

SMILES:

Ic1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C17H12IN3O2/c18-14-5-3-12(4-6-14)16-8-7-15(23-16)11-20-21-17(22)13-2-1-9-19-10-13/h1-11H,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1497 kcal/mol

Physical Properties
Molecular Weight: 417.206 g/mol	logS: -5.41828	SlogP: 3.7101	Reactive groups: 0

Topological Properties
Globularity: 2.12015e-07	Sterimol/B1: 2.3572	Sterimol/B2: 2.3588	Sterimol/B3: 3.99087
Sterimol/B4: 6.8022	Sterimol/L: 20.3199

Surface and Volume Properties
Accessible surface: 606.223	Positive charged surface: 307.266	Negative charged surface: 298.957	Volume: 312.5
Hydrophobic surface: 507.482	Hydrophilic surface: 98.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.