MMsINC Database Search


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MMsINC code: MMs02670579

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

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

InChI:

InChI=1/C17H14N4O3/c18-16(23)11-5-7-12(8-6-11)20-15(22)9-21-10-19-14-4-2-1-3-13(14)17(21)24/h1-8,10H,9H2,(H2,18,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.715 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.23029	SlogP: 1.5398	Reactive groups: 0

Topological Properties
Globularity: 0.0526867	Sterimol/B1: 2.7309	Sterimol/B2: 3.16692	Sterimol/B3: 4.52373
Sterimol/B4: 6.38968	Sterimol/L: 17.3971

Surface and Volume Properties
Accessible surface: 555.65	Positive charged surface: 327.762	Negative charged surface: 227.888	Volume: 290.125
Hydrophobic surface: 343.626	Hydrophilic surface: 212.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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.