MMsINC Database Search


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MMsINC code: MMs03701508

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(C)c1cc(OC)cc(OC)c1-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C20H18N4O3/c1-25-12-8-17(26-2)19(18(9-12)27-3)13-10-16(15-6-4-5-7-23-15)24-20(22)14(13)11-21/h4-10H,1-3H3,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.027 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.19317	SlogP: 3.29028	Reactive groups: 0

Topological Properties
Globularity: 0.240327	Sterimol/B1: 3.07904	Sterimol/B2: 4.8318	Sterimol/B3: 5.15318
Sterimol/B4: 6.49819	Sterimol/L: 16.8416

Surface and Volume Properties
Accessible surface: 638.318	Positive charged surface: 475.405	Negative charged surface: 162.632	Volume: 343.875
Hydrophobic surface: 472.944	Hydrophilic surface: 165.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.