MMsINC Database Search


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MMsINC code: MMs03186159

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

Oc1ccc(cc1)\C=N\c1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H15N3O/c1-2-19-15-6-4-3-5-14(15)18-16(19)17-11-12-7-9-13(20)10-8-12/h3-11,20H,2H2,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9787 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.19033	SlogP: 3.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0185022	Sterimol/B1: 2.08973	Sterimol/B2: 2.55658	Sterimol/B3: 3.443
Sterimol/B4: 7.66667	Sterimol/L: 16.5006

Surface and Volume Properties
Accessible surface: 516.371	Positive charged surface: 321.193	Negative charged surface: 195.177	Volume: 264.625
Hydrophobic surface: 396.642	Hydrophilic surface: 119.729

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.