MMsINC Database Search


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MMsINC code: MMs00109589

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n12nc(cc1N=C(C=C2c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H15N3/c1-14-12-19-20-17(15-8-4-2-5-9-15)13-18(22(19)21-14)16-10-6-3-7-11-16/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2623 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.05123	SlogP: 4.03241	Reactive groups: 0

Topological Properties
Globularity: 0.0506603	Sterimol/B1: 2.35808	Sterimol/B2: 3.20041	Sterimol/B3: 3.6089
Sterimol/B4: 9.59746	Sterimol/L: 14.1946

Surface and Volume Properties
Accessible surface: 553.272	Positive charged surface: 297.138	Negative charged surface: 256.135	Volume: 288.5
Hydrophobic surface: 530.2	Hydrophilic surface: 23.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.