MMsINC Database Search


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MMsINC code: MMs02637906

Type: Neutral
Formula: C₂₁H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C#N

InChI:

InChI=1/C21H14N4O/c22-13-14-8-10-15(11-9-14)21(26)23-17-5-3-4-16(12-17)20-24-18-6-1-2-7-19(18)25-20/h1-12H,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8405 kcal/mol

Physical Properties
Molecular Weight: 338.37 g/mol	logS: -6.81116	SlogP: 4.35388	Reactive groups: 0

Topological Properties
Globularity: 0.0116506	Sterimol/B1: 2.6201	Sterimol/B2: 3.00708	Sterimol/B3: 3.54161
Sterimol/B4: 8.08259	Sterimol/L: 19.7401

Surface and Volume Properties
Accessible surface: 604.545	Positive charged surface: 319.383	Negative charged surface: 285.162	Volume: 321.625
Hydrophobic surface: 454.246	Hydrophilic surface: 150.299

Pharmacophoric Properties
Hydrogen bond donors: 3	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.