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MMsINC code: MMs02197467

Type: Neutral
Formula: C₁₆H₁₃N₅O₂

SMILES:

O=C(Nc1ccccc1)c1nc[nH]c1C(=O)Nc1ncccc1

InChI:

InChI=1/C16H13N5O2/c22-15(20-11-6-2-1-3-7-11)13-14(19-10-18-13)16(23)21-12-8-4-5-9-17-12/h1-10H,(H,18,19)(H,20,22)(H,17,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2877 kcal/mol

Physical Properties
Molecular Weight: 307.313 g/mol	logS: -3.28804	SlogP: 2.3093	Reactive groups: 0

Topological Properties
Globularity: 0.0105991	Sterimol/B1: 2.62225	Sterimol/B2: 2.81303	Sterimol/B3: 2.87072
Sterimol/B4: 8.77141	Sterimol/L: 16.7531

Surface and Volume Properties
Accessible surface: 553.684	Positive charged surface: 364.052	Negative charged surface: 189.632	Volume: 279.75
Hydrophobic surface: 430.442	Hydrophilic surface: 123.242

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.