MMsINC Database Search


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MMsINC code: MMs03677485

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

OC(=O)c1ccccc1-c1ccc(cc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C20H15N3O2/c24-20(25)17-6-2-1-5-16(17)15-11-9-14(10-12-15)13-23-19-8-4-3-7-18(19)21-22-23/h1-12H,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6874 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.21435	SlogP: 4.1112	Reactive groups: 0

Topological Properties
Globularity: 0.0695768	Sterimol/B1: 2.53943	Sterimol/B2: 3.42009	Sterimol/B3: 3.99411
Sterimol/B4: 7.21006	Sterimol/L: 15.8552

Surface and Volume Properties
Accessible surface: 562.635	Positive charged surface: 301.663	Negative charged surface: 257.569	Volume: 312
Hydrophobic surface: 422.465	Hydrophilic surface: 140.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03677486
PUBCHEM-ZINC06343822