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MMsINC code: MMs00069302

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C18H17N3O3/c1-12-3-2-10-21-11-15(20-18(12)21)13-4-6-14(7-5-13)19-16(22)8-9-17(23)24/h2-7,10-11H,8-9H2,1H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0665 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -2.98962	SlogP: 3.241	Reactive groups: 0

Topological Properties
Globularity: 0.00950507	Sterimol/B1: 1.97246	Sterimol/B2: 2.54622	Sterimol/B3: 3.18128
Sterimol/B4: 7.32067	Sterimol/L: 20.1187

Surface and Volume Properties
Accessible surface: 596.207	Positive charged surface: 354.596	Negative charged surface: 241.611	Volume: 304.25
Hydrophobic surface: 431.48	Hydrophilic surface: 164.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00069303
ASINEX-ZINC00072330