MMsINC Database Search


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MMsINC code: MMs02688002

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O(C)c1ccc(NC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C14H15N3O2/c1-19-13-4-2-12(3-5-13)17-14(18)16-10-11-6-8-15-9-7-11/h2-9H,10H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2461 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -1.98833	SlogP: 2.6783	Reactive groups: 0

Topological Properties
Globularity: 0.0327354	Sterimol/B1: 3.27922	Sterimol/B2: 3.33605	Sterimol/B3: 3.40375
Sterimol/B4: 4.2295	Sterimol/L: 17.7631

Surface and Volume Properties
Accessible surface: 505.897	Positive charged surface: 369.25	Negative charged surface: 136.648	Volume: 247.875
Hydrophobic surface: 410.125	Hydrophilic surface: 95.772

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.