MMsINC Database Search


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MMsINC code: MMs02650808

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O(C)c1ccc(NC(=O)Nc2ncc(cc2)C)cc1

InChI:

InChI=1/C14H15N3O2/c1-10-3-8-13(15-9-10)17-14(18)16-11-4-6-12(19-2)7-5-11/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2704 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.51602	SlogP: 3.04262	Reactive groups: 0

Topological Properties
Globularity: 0.017652	Sterimol/B1: 2.43199	Sterimol/B2: 2.57395	Sterimol/B3: 3.31294
Sterimol/B4: 5.3817	Sterimol/L: 17.6349

Surface and Volume Properties
Accessible surface: 510.745	Positive charged surface: 355.802	Negative charged surface: 154.943	Volume: 248.625
Hydrophobic surface: 421.226	Hydrophilic surface: 89.519

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.