MMsINC Database Search


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MMsINC code: MMs01448449

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O=C1N(Cc2cc([N+](=O)[O-])ccc2)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C17H15N3O4/c21-16-15(10-12-5-2-1-3-6-12)18-17(22)19(16)11-13-7-4-8-14(9-13)20(23)24/h1-9,15H,10-11H2,(H,18,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0537 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.42199	SlogP: 2.52427	Reactive groups: 0

Topological Properties
Globularity: 0.139877	Sterimol/B1: 2.97111	Sterimol/B2: 4.90199	Sterimol/B3: 4.94144
Sterimol/B4: 5.08179	Sterimol/L: 15.378

Surface and Volume Properties
Accessible surface: 546.444	Positive charged surface: 270.025	Negative charged surface: 276.419	Volume: 293.25
Hydrophobic surface: 371.065	Hydrophilic surface: 175.379

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.