MMsINC Database Search


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MMsINC code: MMs02739541

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)NC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N3O4/c1-18-17(22)15(11-12-5-3-2-4-6-12)19-16(21)13-7-9-14(10-8-13)20(23)24/h2-11H,1H3,(H,18,22)(H,19,21)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.007 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.83308	SlogP: 2.1117	Reactive groups: 0

Topological Properties
Globularity: 0.0797859	Sterimol/B1: 2.15346	Sterimol/B2: 3.15698	Sterimol/B3: 3.60217
Sterimol/B4: 11.2907	Sterimol/L: 14.1399

Surface and Volume Properties
Accessible surface: 557.537	Positive charged surface: 289.696	Negative charged surface: 267.84	Volume: 298.5
Hydrophobic surface: 406.817	Hydrophilic surface: 150.72

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.