MMsINC Database Search


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MMsINC code: MMs01637166

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C20H15N3O/c1-13-6-4-7-14(12-13)21-20(24)15-8-5-11-18-19(15)23-17-10-3-2-9-16(17)22-18/h2-12H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.917 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -4.94347	SlogP: 4.34372	Reactive groups: 0

Topological Properties
Globularity: 0.0196862	Sterimol/B1: 2.34873	Sterimol/B2: 3.95409	Sterimol/B3: 5.2082
Sterimol/B4: 6.17069	Sterimol/L: 17.1859

Surface and Volume Properties
Accessible surface: 560.477	Positive charged surface: 318.152	Negative charged surface: 242.324	Volume: 304.25
Hydrophobic surface: 482.75	Hydrophilic surface: 77.727

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.