MMsINC Database Search


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MMsINC code: MMs01737009

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C(NCc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)C

InChI:

InChI=1/C20H17N3O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(24)21-12-14-7-3-2-4-8-14/h2-11,23H,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2959 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.64366	SlogP: 4.22092	Reactive groups: 0

Topological Properties
Globularity: 0.0317762	Sterimol/B1: 1.9691	Sterimol/B2: 3.61768	Sterimol/B3: 3.61832
Sterimol/B4: 7.42483	Sterimol/L: 18.6309

Surface and Volume Properties
Accessible surface: 592.535	Positive charged surface: 331.697	Negative charged surface: 248.869	Volume: 311.125
Hydrophobic surface: 513.094	Hydrophilic surface: 79.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.