MMsINC Database Search


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MMsINC code: MMs00497667

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O(C)c1cc2cc(-c3[nH]c4c(n3)cccc4)c(nc2cc1OC)N

InChI:

InChI=1/C18H16N4O2/c1-23-15-8-10-7-11(17(19)20-14(10)9-16(15)24-2)18-21-12-5-3-4-6-13(12)22-18/h3-9H,1-2H3,(H2,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.519 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -5.21168	SlogP: 3.3775	Reactive groups: 0

Topological Properties
Globularity: 0.00466403	Sterimol/B1: 2.18634	Sterimol/B2: 2.37766	Sterimol/B3: 2.46173
Sterimol/B4: 8.45659	Sterimol/L: 17.7191

Surface and Volume Properties
Accessible surface: 569.129	Positive charged surface: 399.431	Negative charged surface: 163.47	Volume: 298.375
Hydrophobic surface: 443.668	Hydrophilic surface: 125.461

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.