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MMsINC code: MMs00473624

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C19H17N3O3/c1-12(18(24)21-15-9-7-14(8-10-15)13(2)23)22-11-20-17-6-4-3-5-16(17)19(22)25/h3-12H,1-2H3,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0896 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.61765	SlogP: 3.032	Reactive groups: 0

Topological Properties
Globularity: 0.0628708	Sterimol/B1: 2.20898	Sterimol/B2: 2.27351	Sterimol/B3: 5.25237
Sterimol/B4: 7.04542	Sterimol/L: 17.6686

Surface and Volume Properties
Accessible surface: 586.567	Positive charged surface: 326.869	Negative charged surface: 259.698	Volume: 315.125
Hydrophobic surface: 438.62	Hydrophilic surface: 147.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.