MMsINC Database Search


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MMsINC code: MMs01538152

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)CN)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4419 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.0746	SlogP: 2.64412	Reactive groups: 0

Topological Properties
Globularity: 0.067122	Sterimol/B1: 3.60709	Sterimol/B2: 3.64092	Sterimol/B3: 3.7815
Sterimol/B4: 6.42629	Sterimol/L: 15.1277

Surface and Volume Properties
Accessible surface: 495.417	Positive charged surface: 310.252	Negative charged surface: 185.165	Volume: 263.25
Hydrophobic surface: 391.478	Hydrophilic surface: 103.939

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

MMs01538153
ENAMINE-ZINC04299068