MMsINC Database Search


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MMsINC code: MMs00654731

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C(NCc1[nH]c2c(c1)cccc2)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N3O3/c1-11-8-13(6-7-16(11)20(22)23)17(21)18-10-14-9-12-4-2-3-5-15(12)19-14/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)=69.72 kcal/mol

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

Topological Properties
Globularity: 0.04713	Sterimol/B1: 3.7733	Sterimol/B2: 3.84602	Sterimol/B3: 4.00821
Sterimol/B4: 5.71384	Sterimol/L: 17.1712

Surface and Volume Properties
Accessible surface: 559.337	Positive charged surface: 282.503	Negative charged surface: 271.284	Volume: 287.25
Hydrophobic surface: 410.577	Hydrophilic surface: 148.76

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.