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MMsINC code: MMs03152351

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C(NCC(=O)N)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H16N4O2/c19-16(23)11-20-18(24)15-12-22(14-9-5-2-6-10-14)21-17(15)13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5966 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.35866	SlogP: 1.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0197529	Sterimol/B1: 2.3818	Sterimol/B2: 2.75483	Sterimol/B3: 2.77078
Sterimol/B4: 11.4894	Sterimol/L: 15.149

Surface and Volume Properties
Accessible surface: 583.605	Positive charged surface: 322.138	Negative charged surface: 261.466	Volume: 304.75
Hydrophobic surface: 409.398	Hydrophilic surface: 174.207

Pharmacophoric Properties
Hydrogen bond donors: 2	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.