MMsINC Database Search


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MMsINC code: MMs02379265

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C1N(Nc2ccccc2)C(Nc2c1ccc1ncccc12)C

InChI:

InChI=1/C18H16N4O/c1-12-20-17-14-8-5-11-19-16(14)10-9-15(17)18(23)22(12)21-13-6-3-2-4-7-13/h2-12,20-21H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.683 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.68795	SlogP: 3.4756	Reactive groups: 0

Topological Properties
Globularity: 0.0612903	Sterimol/B1: 2.15619	Sterimol/B2: 3.31092	Sterimol/B3: 3.67349
Sterimol/B4: 7.6399	Sterimol/L: 16.473

Surface and Volume Properties
Accessible surface: 535.65	Positive charged surface: 323.997	Negative charged surface: 205.656	Volume: 293.625
Hydrophobic surface: 437.683	Hydrophilic surface: 97.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.