MMsINC Database Search


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MMsINC code: MMs01562931

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O=C(NCc1ccccc1)c1cc([N+](=O)[O-])c(NC)cc1

InChI:

InChI=1/C15H15N3O3/c1-16-13-8-7-12(9-14(13)18(20)21)15(19)17-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4161 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -3.8856	SlogP: 2.8329	Reactive groups: 0

Topological Properties
Globularity: 0.0481169	Sterimol/B1: 1.969	Sterimol/B2: 3.62901	Sterimol/B3: 3.65258
Sterimol/B4: 7.14894	Sterimol/L: 15.5372

Surface and Volume Properties
Accessible surface: 529.889	Positive charged surface: 301.497	Negative charged surface: 228.393	Volume: 267.25
Hydrophobic surface: 393.178	Hydrophilic surface: 136.711

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.