MMsINC Database Search


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MMsINC code: MMs01083552

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)Nc1ncc(cc1)C

InChI:

InChI=1/C17H15N3O/c1-12-9-10-16(18-11-12)20-17(21)19-15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3399 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.34352	SlogP: 4.18722	Reactive groups: 0

Topological Properties
Globularity: 0.0164435	Sterimol/B1: 2.24905	Sterimol/B2: 3.26697	Sterimol/B3: 4.38247
Sterimol/B4: 5.18156	Sterimol/L: 16.9939

Surface and Volume Properties
Accessible surface: 524.043	Positive charged surface: 315.918	Negative charged surface: 198.451	Volume: 272.625
Hydrophobic surface: 457.304	Hydrophilic surface: 66.739

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.