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MMsINC code: MMs01753933

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(CC)c1cccc(\C=N\NC(=O)c2cc3[nH]cnc3cc2)c1O

InChI:

InChI=1/C17H16N4O3/c1-2-24-15-5-3-4-12(16(15)22)9-20-21-17(23)11-6-7-13-14(8-11)19-10-18-13/h3-10,22H,2H2,1H3,(H,18,19)(H,21,23)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.203 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.97349	SlogP: 2.4311	Reactive groups: 0

Topological Properties
Globularity: 0.00379819	Sterimol/B1: 1.98402	Sterimol/B2: 2.37794	Sterimol/B3: 2.38901
Sterimol/B4: 7.82158	Sterimol/L: 19.72

Surface and Volume Properties
Accessible surface: 597.647	Positive charged surface: 400.548	Negative charged surface: 197.099	Volume: 300.75
Hydrophobic surface: 407.802	Hydrophilic surface: 189.845

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01753934
IBS-ZINC00550502