MMsINC Database Search


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MMsINC code: MMs03395870

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C)c1cc(ccc1OC)/C(=N/NC(=O)c1cc2[nH]cnc2cc1)/C

InChI:

InChI=1/C18H18N4O3/c1-11(12-5-7-16(24-2)17(9-12)25-3)21-22-18(23)13-4-6-14-15(8-13)20-10-19-14/h4-10H,1-3H3,(H,19,20)(H,22,23)/b21-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.504 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -4.36477	SlogP: 2.7341	Reactive groups: 0

Topological Properties
Globularity: 0.0443107	Sterimol/B1: 2.33338	Sterimol/B2: 2.71099	Sterimol/B3: 4.315
Sterimol/B4: 9.90449	Sterimol/L: 17.4372

Surface and Volume Properties
Accessible surface: 591.377	Positive charged surface: 416.789	Negative charged surface: 174.588	Volume: 317.25
Hydrophobic surface: 456.062	Hydrophilic surface: 135.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.