MMsINC Database Search


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MMsINC code: MMs00520035

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nc(nnc1-c1ccc(cc1)C)C

InChI:

InChI=1/C19H16N4/c1-12-7-9-14(10-8-12)18-19(21-13(2)22-23-18)16-11-20-17-6-4-3-5-15(16)17/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8918 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.35447	SlogP: 4.30374	Reactive groups: 0

Topological Properties
Globularity: 0.0887098	Sterimol/B1: 2.66992	Sterimol/B2: 4.05982	Sterimol/B3: 5.46671
Sterimol/B4: 7.09859	Sterimol/L: 13.1647

Surface and Volume Properties
Accessible surface: 542.525	Positive charged surface: 310.288	Negative charged surface: 227.262	Volume: 298.375
Hydrophobic surface: 444.187	Hydrophilic surface: 98.338

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.