MMsINC Database Search


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MMsINC code: MMs03216284

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

N(=Nc1cc(N)ccc1C)c1cc(N)ccc1C

InChI:

InChI=1/C14H16N4/c1-9-3-5-11(15)7-13(9)17-18-14-8-12(16)6-4-10(14)2/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)=69.4661 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -3.04038	SlogP: 3.88324	Reactive groups: 0

Topological Properties
Globularity: 0.00819596	Sterimol/B1: 2.16751	Sterimol/B2: 2.51079	Sterimol/B3: 2.51252
Sterimol/B4: 7.88382	Sterimol/L: 14.1162

Surface and Volume Properties
Accessible surface: 494.005	Positive charged surface: 311.425	Negative charged surface: 182.58	Volume: 247.25
Hydrophobic surface: 369.387	Hydrophilic surface: 124.618

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.