MMsINC Database Search


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MMsINC code: MMs01669510

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O=C(NCC(=O)Nc1c(cccc1C)C)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C18H19N3O4/c1-11-6-4-7-12(2)17(11)20-16(22)10-19-18(23)14-8-5-9-15(13(14)3)21(24)25/h4-9H,10H2,1-3H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.4 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.79908	SlogP: 2.88856	Reactive groups: 0

Topological Properties
Globularity: 0.0467835	Sterimol/B1: 2.23992	Sterimol/B2: 2.81501	Sterimol/B3: 5.01479
Sterimol/B4: 6.24271	Sterimol/L: 18.4681

Surface and Volume Properties
Accessible surface: 585.123	Positive charged surface: 317.863	Negative charged surface: 267.26	Volume: 316.75
Hydrophobic surface: 452.112	Hydrophilic surface: 133.011

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.