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MMsINC code: MMs02192234

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(Nc1cc(c2nc([nH]c2c1)-c1ccc(NC(=O)C)cc1)C)C

InChI:

InChI=1/C18H18N4O2/c1-10-8-15(20-12(3)24)9-16-17(10)22-18(21-16)13-4-6-14(7-5-13)19-11(2)23/h4-9H,1-3H3,(H,19,23)(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3862 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -5.06961	SlogP: 3.45512	Reactive groups: 0

Topological Properties
Globularity: 0.00976033	Sterimol/B1: 1.969	Sterimol/B2: 2.06512	Sterimol/B3: 3.13249
Sterimol/B4: 7.14826	Sterimol/L: 20.2089

Surface and Volume Properties
Accessible surface: 599.781	Positive charged surface: 362.908	Negative charged surface: 236.873	Volume: 310.125
Hydrophobic surface: 467.927	Hydrophilic surface: 131.854

Pharmacophoric Properties
Hydrogen bond donors: 4	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.