MMsINC Database Search


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MMsINC code: MMs03107834

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1cc(OC)ccc1CNc1ncnc(c1)-c1cccnc1

InChI:

InChI=1/C18H18N4O2/c1-23-15-6-5-14(17(8-15)24-2)11-20-18-9-16(21-12-22-18)13-4-3-7-19-10-13/h3-10,12H,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7561 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.40116	SlogP: 3.4343	Reactive groups: 0

Topological Properties
Globularity: 0.0892161	Sterimol/B1: 2.38828	Sterimol/B2: 4.37991	Sterimol/B3: 4.50297
Sterimol/B4: 6.6353	Sterimol/L: 18.8113

Surface and Volume Properties
Accessible surface: 598.477	Positive charged surface: 455.078	Negative charged surface: 137.948	Volume: 311.5
Hydrophobic surface: 477.652	Hydrophilic surface: 120.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.