MMsINC Database Search


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MMsINC code: MMs00093527

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

OC(=O)c1cc2nc([nH]c2cc1)Cc1ccc(N)cc1

InChI:

InChI=1/C15H13N3O2/c16-11-4-1-9(2-5-11)7-14-17-12-6-3-10(15(19)20)8-13(12)18-14/h1-6,8H,7,16H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2089 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -3.12961	SlogP: 2.43407	Reactive groups: 0

Topological Properties
Globularity: 0.0824351	Sterimol/B1: 2.47614	Sterimol/B2: 4.33103	Sterimol/B3: 4.54741
Sterimol/B4: 5.01373	Sterimol/L: 15.2959

Surface and Volume Properties
Accessible surface: 502.663	Positive charged surface: 312.339	Negative charged surface: 190.324	Volume: 250.5
Hydrophobic surface: 305.117	Hydrophilic surface: 197.546

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00093528
ASINEX-ZINC00215280