MMsINC Database Search


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MMsINC code: MMs03106218

Type: Neutral
Formula: C₂₁H₁₈N₄O₃

SMILES:

O(C)c1cc(ccc1)CN1c2nc(OCc3ccccc3)ncc2N=CC1=O

InChI:

InChI=1/C21H18N4O3/c1-27-17-9-5-8-16(10-17)13-25-19(26)12-22-18-11-23-21(24-20(18)25)28-14-15-6-3-2-4-7-15/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2809 kcal/mol

Physical Properties
Molecular Weight: 374.4 g/mol	logS: -5.23908	SlogP: 3.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0677692	Sterimol/B1: 2.37644	Sterimol/B2: 2.95629	Sterimol/B3: 4.62782
Sterimol/B4: 9.06043	Sterimol/L: 17.5373

Surface and Volume Properties
Accessible surface: 647.62	Positive charged surface: 442.84	Negative charged surface: 204.78	Volume: 352.625
Hydrophobic surface: 519.346	Hydrophilic surface: 128.274

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.