MMsINC Database Search


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MMsINC code: MMs01609892

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(NC)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1

InChI:

InChI=1/C14H19N3O3/c1-15-14(18)11-6-7-12(13(10-11)17(19)20)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.305 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -3.20457	SlogP: 2.3348	Reactive groups: 0

Topological Properties
Globularity: 0.0836868	Sterimol/B1: 2.92209	Sterimol/B2: 3.83268	Sterimol/B3: 3.96468
Sterimol/B4: 6.0225	Sterimol/L: 15.1478

Surface and Volume Properties
Accessible surface: 494.775	Positive charged surface: 340.358	Negative charged surface: 154.417	Volume: 262.5
Hydrophobic surface: 376.152	Hydrophilic surface: 118.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.