MMsINC Database Search


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MMsINC code: MMs00839145

Type: Ionized
Formula: C₂₀H₁₄N₃O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C)-c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C20H15N3O2/c1-13-2-7-18-16(10-13)17(20(24)25)11-19(22-18)14-3-5-15(6-4-14)23-9-8-21-12-23/h2-12H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9978 kcal/mol

Physical Properties
Molecular Weight: 328.351 g/mol	logS: -5.39446	SlogP: 2.75942	Reactive groups: 0

Topological Properties
Globularity: 0.0112652	Sterimol/B1: 2.4385	Sterimol/B2: 3.1106	Sterimol/B3: 3.56962
Sterimol/B4: 6.4491	Sterimol/L: 18.7188

Surface and Volume Properties
Accessible surface: 577.062	Positive charged surface: 300.863	Negative charged surface: 265.506	Volume: 310.875
Hydrophobic surface: 434.561	Hydrophilic surface: 142.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00839144
CHEMDIV-ZINC00204482