MMsINC Database Search


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MMsINC code: MMs03233509

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(n(C)c1\N=C\c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C19H15N3/c1-22-18-12-5-4-11-17(18)21-19(22)20-13-15-9-6-8-14-7-2-3-10-16(14)15/h2-13H,1H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2023 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -6.10295	SlogP: 4.8363	Reactive groups: 0

Topological Properties
Globularity: 0.00347388	Sterimol/B1: 2.39555	Sterimol/B2: 2.52901	Sterimol/B3: 2.53183
Sterimol/B4: 7.1732	Sterimol/L: 15.8615

Surface and Volume Properties
Accessible surface: 527.314	Positive charged surface: 310.394	Negative charged surface: 206.123	Volume: 288
Hydrophobic surface: 480.394	Hydrophilic surface: 46.92

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.