MMsINC Database Search


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MMsINC code: MMs01993037

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C1N(CNc2ccccc2)C(=O)c2ncccc12

InChI:

InChI=1/C14H11N3O2/c18-13-11-7-4-8-15-12(11)14(19)17(13)9-16-10-5-2-1-3-6-10/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4777 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.12581	SlogP: 1.7472	Reactive groups: 0

Topological Properties
Globularity: 0.0993368	Sterimol/B1: 2.92518	Sterimol/B2: 3.2371	Sterimol/B3: 3.88173
Sterimol/B4: 5.76547	Sterimol/L: 13.9106

Surface and Volume Properties
Accessible surface: 458.772	Positive charged surface: 274.11	Negative charged surface: 184.662	Volume: 234.25
Hydrophobic surface: 332.475	Hydrophilic surface: 126.297

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.