MMsINC Database Search


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MMsINC code: MMs01232432

Type: Neutral
Formula: C₁₅H₁₀N₂O

SMILES:

O=C1N=C2N(Cc3c2cccc3)c2c1cccc2

InChI:

InChI=1/C15H10N2O/c18-15-12-7-3-4-8-13(12)17-9-10-5-1-2-6-11(10)14(17)16-15/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3713 kcal/mol

Physical Properties
Molecular Weight: 234.258 g/mol	logS: -3.97576	SlogP: 2.8736	Reactive groups: 0

Topological Properties
Globularity: 0.00567009	Sterimol/B1: 2.37575	Sterimol/B2: 2.38034	Sterimol/B3: 3.38608
Sterimol/B4: 5.55826	Sterimol/L: 13.895

Surface and Volume Properties
Accessible surface: 429.03	Positive charged surface: 235.997	Negative charged surface: 193.033	Volume: 221.625
Hydrophobic surface: 353.243	Hydrophilic surface: 75.787

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.