MMsINC Database Search


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MMsINC code: MMs02029077

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCCc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H15N3O3/c21-16(13-5-1-2-6-14(13)17(22)23)18-9-8-12-11-20-10-4-3-7-15(20)19-12/h1-7,10-11H,8-9H2,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4506 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -2.71354	SlogP: 2.05127	Reactive groups: 0

Topological Properties
Globularity: 0.0487812	Sterimol/B1: 2.51382	Sterimol/B2: 3.91128	Sterimol/B3: 3.98609
Sterimol/B4: 7.2679	Sterimol/L: 18.0939

Surface and Volume Properties
Accessible surface: 561.26	Positive charged surface: 333.116	Negative charged surface: 228.144	Volume: 289.875
Hydrophobic surface: 412.74	Hydrophilic surface: 148.52

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

MMs02029078
IFLAB-ZINC04248437