MMsINC Database Search


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MMsINC code: MMs01753685

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(c1n(cnc1N)-c1ccc(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5494 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.43876	SlogP: 2.99392	Reactive groups: 0

Topological Properties
Globularity: 0.211529	Sterimol/B1: 3.86049	Sterimol/B2: 4.4559	Sterimol/B3: 4.46412
Sterimol/B4: 6.41542	Sterimol/L: 12.5119

Surface and Volume Properties
Accessible surface: 508.331	Positive charged surface: 299.75	Negative charged surface: 208.581	Volume: 274.25
Hydrophobic surface: 397.797	Hydrophilic surface: 110.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.