MMsINC Database Search


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MMsINC code: MMs02440277

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

[O-][N+](=Nc1cc(C)c(N)cc1)c1cc(C)c(N)cc1

InChI:

InChI=1/C14H16N4O/c1-9-7-11(3-5-13(9)15)17-18(19)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.599 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -3.37367	SlogP: 3.39354	Reactive groups: 0

Topological Properties
Globularity: 0.0111171	Sterimol/B1: 2.48493	Sterimol/B2: 2.69956	Sterimol/B3: 2.8065
Sterimol/B4: 5.73209	Sterimol/L: 15.5315

Surface and Volume Properties
Accessible surface: 498.12	Positive charged surface: 297.112	Negative charged surface: 201.008	Volume: 250.75
Hydrophobic surface: 367.645	Hydrophilic surface: 130.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.