MMsINC Database Search


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MMsINC code: MMs02976709

Type: Neutral
Formula: C₁₅H₁₃IN₂O

SMILES:

Ic1ccc(NC(CC(=O)c2cccnc2)=C)cc1

InChI:

InChI=1/C15H13IN2O/c1-11(18-14-6-4-13(16)5-7-14)9-15(19)12-3-2-8-17-10-12/h2-8,10,18H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9534 kcal/mol

Physical Properties
Molecular Weight: 364.186 g/mol	logS: -3.45767	SlogP: 3.8848	Reactive groups: 1

Topological Properties
Globularity: 0.1363	Sterimol/B1: 2.18958	Sterimol/B2: 2.40345	Sterimol/B3: 4.81276
Sterimol/B4: 8.76634	Sterimol/L: 14.9096

Surface and Volume Properties
Accessible surface: 527.795	Positive charged surface: 267.218	Negative charged surface: 260.578	Volume: 275.125
Hydrophobic surface: 435.688	Hydrophilic surface: 92.107

Pharmacophoric Properties
Hydrogen bond donors: 1	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.