MMsINC Database Search


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MMsINC code: MMs00474370

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C1N(c2cc3nccnc3cc2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C18H14N4O2/c23-17-16(10-12-4-2-1-3-5-12)21-18(24)22(17)13-6-7-14-15(11-13)20-9-8-19-14/h1-9,11,16H,10H2,(H,21,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3873 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -2.98692	SlogP: 2.29727	Reactive groups: 0

Topological Properties
Globularity: 0.0182389	Sterimol/B1: 2.87914	Sterimol/B2: 3.07626	Sterimol/B3: 4.09858
Sterimol/B4: 4.15947	Sterimol/L: 18.3626

Surface and Volume Properties
Accessible surface: 543.766	Positive charged surface: 330.284	Negative charged surface: 213.482	Volume: 292
Hydrophobic surface: 412.03	Hydrophilic surface: 131.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.