MMsINC Database Search


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MMsINC code: MMs01007739

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=C1N(Cc2ccccc2)C(=O)Nc2ncccc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.03742 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -2.65293	SlogP: 2.5359	Reactive groups: 0

Topological Properties
Globularity: 0.118465	Sterimol/B1: 2.21381	Sterimol/B2: 3.48647	Sterimol/B3: 5.15373
Sterimol/B4: 5.18373	Sterimol/L: 13.3733

Surface and Volume Properties
Accessible surface: 451.695	Positive charged surface: 274.644	Negative charged surface: 177.051	Volume: 230.125
Hydrophobic surface: 330.056	Hydrophilic surface: 121.639

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.