MMsINC Database Search


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MMsINC code: MMs00402291

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C)c1cc2c(ncc(NC(=O)NCCc3ccncc3)c2O)cc1

InChI:

InChI=1/C18H18N4O3/c1-25-13-2-3-15-14(10-13)17(23)16(11-21-15)22-18(24)20-9-6-12-4-7-19-8-5-12/h2-5,7-8,10-11H,6,9H2,1H3,(H,21,23)(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7576 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -2.27639	SlogP: 2.70817	Reactive groups: 0

Topological Properties
Globularity: 0.0300317	Sterimol/B1: 3.61579	Sterimol/B2: 3.62985	Sterimol/B3: 3.82386
Sterimol/B4: 4.71234	Sterimol/L: 20.7347

Surface and Volume Properties
Accessible surface: 606.144	Positive charged surface: 448.656	Negative charged surface: 152.096	Volume: 315.875
Hydrophobic surface: 455.721	Hydrophilic surface: 150.423

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.