MMsINC Database Search


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MMsINC code: MMs01300085

Type: Neutral
Formula: C₁₆H₁₂N₄

SMILES:

n1n(cc(CC#N)c1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C16H12N4/c17-9-8-14-12-20(15-6-2-1-3-7-15)19-16(14)13-5-4-10-18-11-13/h1-7,10-12H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.158 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -3.08823	SlogP: 3.00035	Reactive groups: 0

Topological Properties
Globularity: 0.0289554	Sterimol/B1: 2.80288	Sterimol/B2: 3.50696	Sterimol/B3: 3.89372
Sterimol/B4: 6.27116	Sterimol/L: 15.1967

Surface and Volume Properties
Accessible surface: 494.027	Positive charged surface: 273.454	Negative charged surface: 220.573	Volume: 258.75
Hydrophobic surface: 373.538	Hydrophilic surface: 120.489

Pharmacophoric Properties
Hydrogen bond donors: 0	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.