MMsINC Database Search


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MMsINC code: MMs00583596

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1ncc(cc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H15N3O2/c1-10-3-8-14(16-9-10)18-15(20)12-4-6-13(7-5-12)17-11(2)19/h3-9H,1-2H3,(H,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1468 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.77791	SlogP: 2.60072	Reactive groups: 0

Topological Properties
Globularity: 0.00783413	Sterimol/B1: 2.55643	Sterimol/B2: 2.57405	Sterimol/B3: 3.26386
Sterimol/B4: 4.39707	Sterimol/L: 18.2167

Surface and Volume Properties
Accessible surface: 529.487	Positive charged surface: 325.133	Negative charged surface: 204.354	Volume: 258.5
Hydrophobic surface: 419.64	Hydrophilic surface: 109.847

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.