MMsINC Database Search


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MMsINC code: MMs00104600

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3cccnc3)cc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8874 kcal/mol

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

Topological Properties
Globularity: 0.00678929	Sterimol/B1: 2.41809	Sterimol/B2: 2.80256	Sterimol/B3: 3.44019
Sterimol/B4: 4.98723	Sterimol/L: 21.1497

Surface and Volume Properties
Accessible surface: 598.571	Positive charged surface: 365.202	Negative charged surface: 233.37	Volume: 316
Hydrophobic surface: 505.079	Hydrophilic surface: 93.492

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.