MMsINC Database Search


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MMsINC code: MMs01978902

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C(NCc1cc2cc([nH]c2cc1)C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H17N3O3/c1-12-8-15-9-14(4-7-17(15)20-12)11-19-18(22)10-13-2-5-16(6-3-13)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1977 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.7539	SlogP: 3.50979	Reactive groups: 0

Topological Properties
Globularity: 0.0251597	Sterimol/B1: 2.66023	Sterimol/B2: 2.85701	Sterimol/B3: 3.80542
Sterimol/B4: 5.72685	Sterimol/L: 20.2063

Surface and Volume Properties
Accessible surface: 602.125	Positive charged surface: 325.229	Negative charged surface: 271.332	Volume: 302.75
Hydrophobic surface: 443.255	Hydrophilic surface: 158.87

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.