MMsINC Database Search


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MMsINC code: MMs00086601

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccccc1

InChI:

InChI=1/C16H13N3O2/c20-15(18-12-6-2-1-3-7-12)10-19-11-17-14-9-5-4-8-13(14)16(19)21/h1-9,11H,10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0573 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.97817	SlogP: 2.4409	Reactive groups: 0

Topological Properties
Globularity: 0.0657111	Sterimol/B1: 3.0338	Sterimol/B2: 3.17489	Sterimol/B3: 4.38669
Sterimol/B4: 5.74335	Sterimol/L: 16.2441

Surface and Volume Properties
Accessible surface: 508.421	Positive charged surface: 300.662	Negative charged surface: 207.759	Volume: 263.25
Hydrophobic surface: 399.38	Hydrophilic surface: 109.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.