MMsINC Database Search


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MMsINC code: MMs00083195

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H13N3O2/c1-10(20)17-12-8-6-11(7-9-12)15-18-14-5-3-2-4-13(14)16(21)19-15/h2-9H,1H3,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9172 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.1688	SlogP: 2.4667	Reactive groups: 0

Topological Properties
Globularity: 0.00602059	Sterimol/B1: 2.52528	Sterimol/B2: 2.53777	Sterimol/B3: 4.15738
Sterimol/B4: 4.76493	Sterimol/L: 17.3397

Surface and Volume Properties
Accessible surface: 505.095	Positive charged surface: 283.799	Negative charged surface: 221.296	Volume: 261.375
Hydrophobic surface: 378.637	Hydrophilic surface: 126.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.