MMsINC Database Search


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MMsINC code: MMs02135855

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

o1nc(c(-c2nc(ncc2)N(C(=O)C)C(=O)C)c1C)-c1ccccc1

InChI:

InChI=1/C18H16N4O3/c1-11-16(17(21-25-11)14-7-5-4-6-8-14)15-9-10-19-18(20-15)22(12(2)23)13(3)24/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0213 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -5.13771	SlogP: 3.00642	Reactive groups: 0

Topological Properties
Globularity: 0.200197	Sterimol/B1: 2.05467	Sterimol/B2: 2.93959	Sterimol/B3: 5.20443
Sterimol/B4: 9.6724	Sterimol/L: 12.5177

Surface and Volume Properties
Accessible surface: 548.822	Positive charged surface: 326.279	Negative charged surface: 222.543	Volume: 310.25
Hydrophobic surface: 462.772	Hydrophilic surface: 86.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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.