MMsINC Database Search


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MMsINC code: MMs02673379

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O(C)c1ccc(NC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C14H15N3O2/c1-19-13-6-4-12(5-7-13)17-14(18)16-10-11-3-2-8-15-9-11/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)=41.0798 kcal/mol

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

Topological Properties
Globularity: 0.031167	Sterimol/B1: 3.32192	Sterimol/B2: 3.41955	Sterimol/B3: 3.45181
Sterimol/B4: 4.24007	Sterimol/L: 18.3489

Surface and Volume Properties
Accessible surface: 511.531	Positive charged surface: 368.197	Negative charged surface: 143.333	Volume: 248.625
Hydrophobic surface: 415.09	Hydrophilic surface: 96.441

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.