MMsINC Database Search


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MMsINC code: MMs01012889

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1ccccc1C)Cn1ncc2c1cccc2

InChI:

InChI=1/C16H15N3O/c1-12-6-2-4-8-14(12)18-16(20)11-19-15-9-5-3-7-13(15)10-17-19/h2-10H,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4777 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.71851	SlogP: 3.24982	Reactive groups: 0

Topological Properties
Globularity: 0.10792	Sterimol/B1: 2.02131	Sterimol/B2: 3.77883	Sterimol/B3: 4.05712
Sterimol/B4: 6.61284	Sterimol/L: 14.5638

Surface and Volume Properties
Accessible surface: 508.02	Positive charged surface: 309.152	Negative charged surface: 193.333	Volume: 263.125
Hydrophobic surface: 464.577	Hydrophilic surface: 43.443

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.