MMsINC Database Search


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MMsINC code: MMs02215775

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)NC

InChI:

InChI=1/C14H15N3O/c1-15-14(18)17-13-9-7-12(8-10-13)16-11-5-3-2-4-6-11/h2-10,16H,1H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3695 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.04851	SlogP: 3.1815	Reactive groups: 0

Topological Properties
Globularity: 0.0262929	Sterimol/B1: 2.44301	Sterimol/B2: 3.12103	Sterimol/B3: 3.87798
Sterimol/B4: 3.9561	Sterimol/L: 16.7003

Surface and Volume Properties
Accessible surface: 484.84	Positive charged surface: 324.38	Negative charged surface: 160.46	Volume: 240.375
Hydrophobic surface: 392.417	Hydrophilic surface: 92.423

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.