MMsINC Database Search


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MMsINC code: MMs00019604

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1ccnc(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H12N2/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.145 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -3.65896	SlogP: 3.8106	Reactive groups: 0

Topological Properties
Globularity: 0.134509	Sterimol/B1: 2.76046	Sterimol/B2: 2.938	Sterimol/B3: 3.68102
Sterimol/B4: 8.55005	Sterimol/L: 10.8262

Surface and Volume Properties
Accessible surface: 445.637	Positive charged surface: 284.614	Negative charged surface: 156.274	Volume: 239.375
Hydrophobic surface: 416.967	Hydrophilic surface: 28.67

Pharmacophoric Properties
Hydrogen bond donors: 0	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.