MMsINC Database Search


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MMsINC code: MMs01814066

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C21H18N4O2/c1-26-15-7-8-19(27-2)18(13-15)24-21-16-5-3-4-6-17(16)23-20(25-21)14-9-11-22-12-10-14/h3-13H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.556 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.59428	SlogP: 4.4526	Reactive groups: 0

Topological Properties
Globularity: 0.05143	Sterimol/B1: 2.10553	Sterimol/B2: 4.06069	Sterimol/B3: 4.59732
Sterimol/B4: 9.17583	Sterimol/L: 13.3583

Surface and Volume Properties
Accessible surface: 603.171	Positive charged surface: 427.804	Negative charged surface: 164.496	Volume: 341.375
Hydrophobic surface: 537.254	Hydrophilic surface: 65.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.