MMsINC Database Search


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MMsINC code: MMs02020804

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H15N3O3/c1-11-7-14-8-12(5-6-16(14)19-11)10-18-17(21)13-3-2-4-15(9-13)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)=63.7113 kcal/mol

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

Topological Properties
Globularity: 0.0567052	Sterimol/B1: 2.90353	Sterimol/B2: 3.11531	Sterimol/B3: 4.71479
Sterimol/B4: 5.82686	Sterimol/L: 18.6409

Surface and Volume Properties
Accessible surface: 567.622	Positive charged surface: 284.035	Negative charged surface: 278.023	Volume: 287.625
Hydrophobic surface: 410.039	Hydrophilic surface: 157.583

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.