MMsINC Database Search


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MMsINC code: MMs00830842

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0351 kcal/mol

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

Topological Properties
Globularity: 0.00698842	Sterimol/B1: 2.46878	Sterimol/B2: 2.8382	Sterimol/B3: 3.86271
Sterimol/B4: 4.15149	Sterimol/L: 20.9268

Surface and Volume Properties
Accessible surface: 602.712	Positive charged surface: 349.902	Negative charged surface: 252.809	Volume: 315.125
Hydrophobic surface: 501.156	Hydrophilic surface: 101.556

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.