MMsINC Database Search


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MMsINC code: MMs00141293

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)CC)c1ccccc1

InChI:

InChI=1/C16H15N3O/c1-2-19-11-17-14-10-13(8-9-15(14)19)18-16(20)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4624 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.99579	SlogP: 3.5749	Reactive groups: 0

Topological Properties
Globularity: 0.0284715	Sterimol/B1: 2.05365	Sterimol/B2: 3.62098	Sterimol/B3: 4.09021
Sterimol/B4: 4.23324	Sterimol/L: 17.0285

Surface and Volume Properties
Accessible surface: 507.476	Positive charged surface: 310.475	Negative charged surface: 197.001	Volume: 264.625
Hydrophobic surface: 419.867	Hydrophilic surface: 87.609

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.