MMsINC Database Search


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MMsINC code: MMs00137252

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1[nH+]cccc1[O-])cccc2

InChI:

InChI=1/C18H17N3O4/c1-2-10-21-12-7-4-3-6-11(12)15(23)14(18(21)25)17(24)20-16-13(22)8-5-9-19-16/h3-9,22-23H,2,10H2,1H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8958 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.24551	SlogP: 2.3089	Reactive groups: 0

Topological Properties
Globularity: 0.0568789	Sterimol/B1: 2.2375	Sterimol/B2: 3.42997	Sterimol/B3: 4.65923
Sterimol/B4: 9.16351	Sterimol/L: 15.8942

Surface and Volume Properties
Accessible surface: 567.463	Positive charged surface: 333.327	Negative charged surface: 234.136	Volume: 308.875
Hydrophobic surface: 379.41	Hydrophilic surface: 188.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 2
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.