MMsINC Database Search


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MMsINC code: MMs02054764

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2cc([N+](=O)[O-])ccc2)C1)c1ccccc1

InChI:

InChI=1/C17H15N3O4/c21-16-10-13(11-19(16)14-6-2-1-3-7-14)18-17(22)12-5-4-8-15(9-12)20(23)24/h1-9,13H,10-11H2,(H,18,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2547 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.24244	SlogP: 2.1301	Reactive groups: 0

Topological Properties
Globularity: 0.0692703	Sterimol/B1: 3.05596	Sterimol/B2: 3.59815	Sterimol/B3: 4.01428
Sterimol/B4: 6.59464	Sterimol/L: 17.5014

Surface and Volume Properties
Accessible surface: 556.736	Positive charged surface: 272.792	Negative charged surface: 283.945	Volume: 290.625
Hydrophobic surface: 404.614	Hydrophilic surface: 152.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.