MMsINC Database Search


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MMsINC code: MMs02930654

Type: Neutral
Formula: C₁₅H₁₀IN₃O

SMILES:

Ic1ccc(NC(=O)\C(=C/c2ccncc2)\C#N)cc1

InChI:

InChI=1/C15H10IN3O/c16-13-1-3-14(4-2-13)19-15(20)12(10-17)9-11-5-7-18-8-6-11/h1-9H,(H,19,20)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5238 kcal/mol

Physical Properties
Molecular Weight: 375.169 g/mol	logS: -3.98103	SlogP: 3.23188	Reactive groups: 0

Topological Properties
Globularity: 0.0127197	Sterimol/B1: 2.89381	Sterimol/B2: 2.90838	Sterimol/B3: 3.02725
Sterimol/B4: 5.19814	Sterimol/L: 17.727

Surface and Volume Properties
Accessible surface: 528.754	Positive charged surface: 254.527	Negative charged surface: 274.227	Volume: 272.25
Hydrophobic surface: 421.225	Hydrophilic surface: 107.529

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.