MMsINC Database Search


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MMsINC code: MMs00822217

Type: Neutral
Formula: C₁₉H₁₄N₄

SMILES:

n1c2c(ccc1\C=N\Nc1c3ncccc3ccc1)cccc2

InChI:

InChI=1/C19H14N4/c1-2-8-17-14(5-1)10-11-16(22-17)13-21-23-18-9-3-6-15-7-4-12-20-19(15)18/h1-13,23H/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.935 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -4.33691	SlogP: 4.229	Reactive groups: 0

Topological Properties
Globularity: 1.27502e-06	Sterimol/B1: 2.1042	Sterimol/B2: 2.10552	Sterimol/B3: 3.85197
Sterimol/B4: 5.86785	Sterimol/L: 18.0929

Surface and Volume Properties
Accessible surface: 564.007	Positive charged surface: 328.596	Negative charged surface: 224.339	Volume: 293.75
Hydrophobic surface: 487.383	Hydrophilic surface: 76.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.