MMsINC Database Search


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MMsINC code: MMs00754832

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(N=Nc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H15N3/c1-11-3-7-13(8-4-11)15-17-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3897 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.92281	SlogP: 4.41424	Reactive groups: 0

Topological Properties
Globularity: 0.00522078	Sterimol/B1: 2.47728	Sterimol/B2: 2.51232	Sterimol/B3: 2.51379
Sterimol/B4: 5.45617	Sterimol/L: 16.6212

Surface and Volume Properties
Accessible surface: 489.482	Positive charged surface: 270.542	Negative charged surface: 218.94	Volume: 237
Hydrophobic surface: 465.273	Hydrophilic surface: 24.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.