MMsINC Database Search


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MMsINC code: MMs02020807

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H17N3O3/c1-11-3-5-14(9-17(11)21(23)24)18(22)19-10-13-4-6-16-15(8-13)7-12(2)20-16/h3-9,20H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0401 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.8529	SlogP: 3.88934	Reactive groups: 0

Topological Properties
Globularity: 0.0514157	Sterimol/B1: 2.22224	Sterimol/B2: 3.8509	Sterimol/B3: 4.1601
Sterimol/B4: 6.63924	Sterimol/L: 18.515

Surface and Volume Properties
Accessible surface: 583.544	Positive charged surface: 307.118	Negative charged surface: 271.068	Volume: 303.375
Hydrophobic surface: 434.853	Hydrophilic surface: 148.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.