MMsINC Database Search


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MMsINC code: MMs00754839

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(ccc(N)c2)c(c2c1cccc2)-c1ccc(N)cc1

InChI:

InChI=1/C19H15N3/c20-13-7-5-12(6-8-13)19-15-3-1-2-4-17(15)22-18-11-14(21)9-10-16(18)19/h1-11H,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8703 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.68824	SlogP: 4.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0620607	Sterimol/B1: 3.04362	Sterimol/B2: 3.20846	Sterimol/B3: 3.56823
Sterimol/B4: 9.21572	Sterimol/L: 13.8679

Surface and Volume Properties
Accessible surface: 516.924	Positive charged surface: 310.578	Negative charged surface: 195.849	Volume: 280.625
Hydrophobic surface: 369.583	Hydrophilic surface: 147.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.