MMsINC Database Search


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MMsINC code: MMs03966232

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1ccc(NC(=O)c2cnc(nc2)-c2ccccc2)cc1

InChI:

InChI=1/C18H15N3O2/c1-23-16-9-7-15(8-10-16)21-18(22)14-11-19-17(20-12-14)13-5-3-2-4-6-13/h2-12H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6786 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.99377	SlogP: 3.4045	Reactive groups: 0

Topological Properties
Globularity: 0.00934804	Sterimol/B1: 2.51582	Sterimol/B2: 2.99183	Sterimol/B3: 3.05211
Sterimol/B4: 4.95088	Sterimol/L: 20.3407

Surface and Volume Properties
Accessible surface: 560.511	Positive charged surface: 366.226	Negative charged surface: 188.036	Volume: 292.875
Hydrophobic surface: 491.553	Hydrophilic surface: 68.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.