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MMsINC code: MMs02252137

Type: Tautomer
Formula: C₁₉H₁₉N₃

SMILES:

[nH]1c2CCCCc2c2cc(ccc12)C(Nc1ccccc1)=N

InChI:

InChI=1/C19H19N3/c20-19(21-14-6-2-1-3-7-14)13-10-11-18-16(12-13)15-8-4-5-9-17(15)22-18/h1-3,6-7,10-12,22H,4-5,8-9H2,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7387 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -4.93434	SlogP: 4.48411	Reactive groups: 0

Topological Properties
Globularity: 0.0204954	Sterimol/B1: 2.94762	Sterimol/B2: 3.0305	Sterimol/B3: 4.14896
Sterimol/B4: 5.08316	Sterimol/L: 17.7495

Surface and Volume Properties
Accessible surface: 544.39	Positive charged surface: 354.498	Negative charged surface: 183.926	Volume: 295.625
Hydrophobic surface: 468.597	Hydrophilic surface: 75.793

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02252136
NCID-ZINC01598649