MMsINC Database Search


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MMsINC code: MMs00613174

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1ccccc1\C=N\N=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15N3/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)22-21-15-18-13-7-8-14-20-18/h1-15H/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.852 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.45438	SlogP: 3.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0255201	Sterimol/B1: 2.86247	Sterimol/B2: 2.96202	Sterimol/B3: 3.34867
Sterimol/B4: 8.19725	Sterimol/L: 16.1119

Surface and Volume Properties
Accessible surface: 543.415	Positive charged surface: 334.649	Negative charged surface: 208.766	Volume: 294.125
Hydrophobic surface: 499.395	Hydrophilic surface: 44.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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.