MMsINC Database Search


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MMsINC code: MMs00908965

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(Nc1ncccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H13N3O2/c18-13(16-10-11-6-2-1-3-7-11)14(19)17-12-8-4-5-9-15-12/h1-9H,10H2,(H,16,18)(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4546 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.58056	SlogP: 1.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0433434	Sterimol/B1: 3.24053	Sterimol/B2: 3.61118	Sterimol/B3: 3.64724
Sterimol/B4: 5.33479	Sterimol/L: 16.6319

Surface and Volume Properties
Accessible surface: 505.192	Positive charged surface: 303.8	Negative charged surface: 201.392	Volume: 245.375
Hydrophobic surface: 387.564	Hydrophilic surface: 117.628

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.