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MMsINC code: MMs02638877

Type: Ionized
Formula: C₁₇H₁₄N₃O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C17H15N3O3/c1-10-5-4-8-14(18-10)20-15(21)9-12-11-6-2-3-7-13(11)19-16(12)17(22)23/h2-8,19H,9H2,1H3,(H,22,23)(H,18,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1238 kcal/mol

Physical Properties
Molecular Weight: 308.317 g/mol	logS: -3.45552	SlogP: 1.41599	Reactive groups: 0

Topological Properties
Globularity: 0.0839027	Sterimol/B1: 2.33129	Sterimol/B2: 2.93423	Sterimol/B3: 4.61107
Sterimol/B4: 7.95722	Sterimol/L: 15.1153

Surface and Volume Properties
Accessible surface: 535.984	Positive charged surface: 293.117	Negative charged surface: 237.879	Volume: 282.375
Hydrophobic surface: 396.416	Hydrophilic surface: 139.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02638876
PUBCHEM-ZINC00201481