MMsINC Database Search


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MMsINC code: MMs03264700

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2c(cccc2)c(Nc2ccccc2N)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.055 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.1613	SlogP: 4.7138	Reactive groups: 0

Topological Properties
Globularity: 0.195712	Sterimol/B1: 2.43454	Sterimol/B2: 3.62273	Sterimol/B3: 4.91204
Sterimol/B4: 9.63003	Sterimol/L: 12.4855

Surface and Volume Properties
Accessible surface: 515.133	Positive charged surface: 291.841	Negative charged surface: 217.454	Volume: 284.375
Hydrophobic surface: 428.669	Hydrophilic surface: 86.464

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.