MMsINC Database Search


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MMsINC code: MMs00586270

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9734 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -7.59594	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.00849808	Sterimol/B1: 2.43059	Sterimol/B2: 2.53681	Sterimol/B3: 3.09526
Sterimol/B4: 6.14486	Sterimol/L: 20.2892

Surface and Volume Properties
Accessible surface: 589.4	Positive charged surface: 344.2	Negative charged surface: 245.2	Volume: 313.75
Hydrophobic surface: 492.723	Hydrophilic surface: 96.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.