MMsINC Database Search


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MMsINC code: MMs01075642

Type: Neutral
Formula: C₁₈H₈N₄

SMILES:

n1c2c(nc3c1cccc3)-c1c(cccc1)C2=C(C#N)C#N

InChI:

InChI=1/C18H8N4/c19-9-11(10-20)16-12-5-1-2-6-13(12)17-18(16)22-15-8-4-3-7-14(15)21-17/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.784 kcal/mol

Physical Properties
Molecular Weight: 280.29 g/mol	logS: -4.60788	SlogP: 3.27656	Reactive groups: 0

Topological Properties
Globularity: 1.07363e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09927	Sterimol/B3: 2.44011
Sterimol/B4: 8.72017	Sterimol/L: 14.0274

Surface and Volume Properties
Accessible surface: 489.68	Positive charged surface: 238.503	Negative charged surface: 245.362	Volume: 265.375
Hydrophobic surface: 313.563	Hydrophilic surface: 176.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.