MMsINC Database Search


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MMsINC code: MMs01840907

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

OC(=O)CC(Nc1ncnc2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-16(22)10-15(12-6-2-1-3-7-12)20-17-13-8-4-5-9-14(13)18-11-19-17/h1-9,11,15H,10H2,(H,21,22)(H,18,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9583 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.8878	SlogP: 3.3532	Reactive groups: 0

Topological Properties
Globularity: 0.0933516	Sterimol/B1: 2.56668	Sterimol/B2: 3.01267	Sterimol/B3: 4.22478
Sterimol/B4: 7.28046	Sterimol/L: 13.9098

Surface and Volume Properties
Accessible surface: 522.069	Positive charged surface: 312.309	Negative charged surface: 204.908	Volume: 279.875
Hydrophobic surface: 370.246	Hydrophilic surface: 151.823

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01840908
IBS-ZINC02352796