MMsINC Database Search


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MMsINC code: MMs01615014

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1cc(N\N=C\2/c3c(N=C/2C)cccc3)ccc1

InChI:

InChI=1/C14H12N4/c1-10-14(12-6-2-3-7-13(12)16-10)18-17-11-5-4-8-15-9-11/h2-9,17H,1H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.954 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -2.65941	SlogP: 3.0038	Reactive groups: 0

Topological Properties
Globularity: 0.00696793	Sterimol/B1: 2.11644	Sterimol/B2: 2.36412	Sterimol/B3: 2.38498
Sterimol/B4: 8.53178	Sterimol/L: 14.4154

Surface and Volume Properties
Accessible surface: 463.56	Positive charged surface: 295.034	Negative charged surface: 168.526	Volume: 231.375
Hydrophobic surface: 406.506	Hydrophilic surface: 57.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.