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MMsINC code: MMs00814176

Type: Tautomer
Formula: C₁₇H₁₈N₄O₃

SMILES:

O=C\1N(CC)C(=O)NC(=O)/C/1=C\NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H18N4O3/c1-2-21-16(23)13(15(22)20-17(21)24)10-18-8-7-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,18-19H,2,7-8H2,1H3,(H,20,22,24)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9875 kcal/mol

Physical Properties
Molecular Weight: 326.356 g/mol	logS: -2.91738	SlogP: 1.28217	Reactive groups: 0

Topological Properties
Globularity: 0.0822978	Sterimol/B1: 2.46382	Sterimol/B2: 3.40147	Sterimol/B3: 5.64236
Sterimol/B4: 7.23449	Sterimol/L: 17.287

Surface and Volume Properties
Accessible surface: 577.241	Positive charged surface: 360.832	Negative charged surface: 212.466	Volume: 303.375
Hydrophobic surface: 363.391	Hydrophilic surface: 213.85

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00814175
CHEMBRIDGE-ZINC04952904