MMsINC Database Search


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MMsINC code: MMs02020805

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7403 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.69243	SlogP: 3.58092	Reactive groups: 0

Topological Properties
Globularity: 0.0583662	Sterimol/B1: 3.12663	Sterimol/B2: 3.3534	Sterimol/B3: 4.85396
Sterimol/B4: 6.22686	Sterimol/L: 18.3363

Surface and Volume Properties
Accessible surface: 568.934	Positive charged surface: 283.577	Negative charged surface: 279.793	Volume: 287
Hydrophobic surface: 410.368	Hydrophilic surface: 158.566

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.