MMsINC Database Search


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MMsINC code: MMs00804198

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C(NCc1cccnc1)c1ccccc1NC(=O)Nc1ccccc1

InChI:

InChI=1/C20H18N4O2/c25-19(22-14-15-7-6-12-21-13-15)17-10-4-5-11-18(17)24-20(26)23-16-8-2-1-3-9-16/h1-13H,14H2,(H,22,25)(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1312 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.90794	SlogP: 3.922	Reactive groups: 0

Topological Properties
Globularity: 0.0506353	Sterimol/B1: 2.70807	Sterimol/B2: 3.16292	Sterimol/B3: 4.37575
Sterimol/B4: 7.45111	Sterimol/L: 19.8317

Surface and Volume Properties
Accessible surface: 627.628	Positive charged surface: 391.022	Negative charged surface: 236.606	Volume: 331.875
Hydrophobic surface: 528.297	Hydrophilic surface: 99.331

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.