MMsINC Database Search


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MMsINC code: MMs01630170

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(NCc2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0487 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -4.46551	SlogP: 2.88062	Reactive groups: 0

Topological Properties
Globularity: 0.0455776	Sterimol/B1: 3.55069	Sterimol/B2: 3.72291	Sterimol/B3: 3.72588
Sterimol/B4: 5.19815	Sterimol/L: 17.0258

Surface and Volume Properties
Accessible surface: 522.249	Positive charged surface: 276.507	Negative charged surface: 245.742	Volume: 265.875
Hydrophobic surface: 334.204	Hydrophilic surface: 188.045

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.