MMsINC Database Search


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MMsINC code: MMs00830343

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

Oc1ccc(Nc2nc(nc3c2cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C20H15N3O/c24-16-12-10-15(11-13-16)21-20-17-8-4-5-9-18(17)22-19(23-20)14-6-2-1-3-7-14/h1-13,24H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5146 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -6.38971	SlogP: 4.746	Reactive groups: 0

Topological Properties
Globularity: 0.0259959	Sterimol/B1: 2.53589	Sterimol/B2: 2.57963	Sterimol/B3: 3.05408
Sterimol/B4: 11.0106	Sterimol/L: 14.6153

Surface and Volume Properties
Accessible surface: 552.24	Positive charged surface: 298.619	Negative charged surface: 243.24	Volume: 304.125
Hydrophobic surface: 460.329	Hydrophilic surface: 91.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.