MMsINC Database Search


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MMsINC code: MMs02683201

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc(nc(c1)-c1ccccc1)NN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.986 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -5.48141	SlogP: 3.1134	Reactive groups: 0

Topological Properties
Globularity: 0.00622137	Sterimol/B1: 2.40309	Sterimol/B2: 2.57804	Sterimol/B3: 2.66278
Sterimol/B4: 9.31285	Sterimol/L: 16.3971

Surface and Volume Properties
Accessible surface: 596.437	Positive charged surface: 403.192	Negative charged surface: 181.886	Volume: 308.875
Hydrophobic surface: 442.321	Hydrophilic surface: 154.116

Pharmacophoric Properties
Hydrogen bond donors: 2	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.