MMsINC Database Search


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MMsINC code: MMs02673030

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O(C)c1cc(NC(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C14H15N3O2/c1-19-13-6-2-5-12(8-13)17-14(18)16-10-11-4-3-7-15-9-11/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)=40.1763 kcal/mol

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

Topological Properties
Globularity: 0.0317889	Sterimol/B1: 2.48942	Sterimol/B2: 3.27013	Sterimol/B3: 3.50915
Sterimol/B4: 5.26116	Sterimol/L: 17.721

Surface and Volume Properties
Accessible surface: 507.959	Positive charged surface: 364.692	Negative charged surface: 143.267	Volume: 250.75
Hydrophobic surface: 410.506	Hydrophilic surface: 97.453

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.