MMsINC Database Search


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MMsINC code: MMs01037020

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=C(C=C3)C)C(=O)C=2C=C1C#N)c1ccc(cc1C)C

InChI:

InChI=1/C21H16N4O2/c1-12-4-6-17(14(3)8-12)25-19-16(9-15(10-22)20(25)26)21(27)24-11-13(2)5-7-18(24)23-19/h4-9,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.077 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.43559	SlogP: 3.02592	Reactive groups: 0

Topological Properties
Globularity: 0.097407	Sterimol/B1: 2.1561	Sterimol/B2: 3.60307	Sterimol/B3: 4.75585
Sterimol/B4: 10.8752	Sterimol/L: 15.5204

Surface and Volume Properties
Accessible surface: 596.797	Positive charged surface: 322.1	Negative charged surface: 274.697	Volume: 335.125
Hydrophobic surface: 447.631	Hydrophilic surface: 149.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.