MMsINC Database Search


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MMsINC code: MMs02127040

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C(Nc1ccc(NC(=O)c2ccncc2)cc1)c1ccncc1

InChI:

InChI=1/C18H14N4O2/c23-17(13-5-9-19-10-6-13)21-15-1-2-16(4-3-15)22-18(24)14-7-11-20-12-8-14/h1-12H,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1207 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -2.80858	SlogP: 2.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0208817	Sterimol/B1: 2.84364	Sterimol/B2: 3.06534	Sterimol/B3: 3.10468
Sterimol/B4: 4.83538	Sterimol/L: 19.1248

Surface and Volume Properties
Accessible surface: 564.159	Positive charged surface: 369.634	Negative charged surface: 194.525	Volume: 298.5
Hydrophobic surface: 456.682	Hydrophilic surface: 107.477

Pharmacophoric Properties
Hydrogen bond donors: 2	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.