MMsINC Database Search


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MMsINC code: MMs00070394

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2c(nc1-c1cccnc1)cc(NC(=O)c1cc(ccc1)C)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3067 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.88632	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.0106539	Sterimol/B1: 2.33413	Sterimol/B2: 2.51381	Sterimol/B3: 3.33851
Sterimol/B4: 7.5481	Sterimol/L: 19.2315

Surface and Volume Properties
Accessible surface: 597.712	Positive charged surface: 367.267	Negative charged surface: 230.446	Volume: 312.5
Hydrophobic surface: 505.537	Hydrophilic surface: 92.175

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.