MMsINC Database Search


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MMsINC code: MMs02382332

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

Oc1ccccc1\C=N\N(C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H15N3O/c1-20(18-12-14-7-3-5-9-16(14)21)17-11-10-13-6-2-4-8-15(13)19-17/h2-12,21H,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9318 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.62034	SlogP: 3.4107	Reactive groups: 0

Topological Properties
Globularity: 0.00373451	Sterimol/B1: 1.969	Sterimol/B2: 2.09546	Sterimol/B3: 2.50695
Sterimol/B4: 6.89379	Sterimol/L: 16.8309

Surface and Volume Properties
Accessible surface: 520.473	Positive charged surface: 321.711	Negative charged surface: 193.452	Volume: 274.75
Hydrophobic surface: 451.904	Hydrophilic surface: 68.569

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.