MMsINC Database Search


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MMsINC code: MMs02088397

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nnc(OC)cc1

InChI:

InChI=1/C19H17N3O3/c1-24-16-9-5-14(6-10-16)19(23)20-15-7-3-13(4-8-15)17-11-12-18(25-2)22-21-17/h3-12H,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.14 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.89675	SlogP: 3.4131	Reactive groups: 0

Topological Properties
Globularity: 0.00904684	Sterimol/B1: 2.49387	Sterimol/B2: 2.85182	Sterimol/B3: 3.16205
Sterimol/B4: 4.98442	Sterimol/L: 22.3748

Surface and Volume Properties
Accessible surface: 610.343	Positive charged surface: 382.57	Negative charged surface: 221.812	Volume: 318.125
Hydrophobic surface: 509.057	Hydrophilic surface: 101.286

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.