MMsINC Database Search


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MMsINC code: MMs02302865

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C(Cc1nc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C17H13NO/c19-17(14-7-2-1-3-8-14)12-15-11-10-13-6-4-5-9-16(13)18-15/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2437 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.26062	SlogP: 3.66017	Reactive groups: 0

Topological Properties
Globularity: 0.0347428	Sterimol/B1: 2.88481	Sterimol/B2: 3.00376	Sterimol/B3: 3.78209
Sterimol/B4: 4.72549	Sterimol/L: 16.1787

Surface and Volume Properties
Accessible surface: 488.333	Positive charged surface: 264.031	Negative charged surface: 219.159	Volume: 250.75
Hydrophobic surface: 447.686	Hydrophilic surface: 40.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.