MMsINC Database Search


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MMsINC code: MMs02316444

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1cnc2c(cccc2)c1N1CCNc2c1cccc2

InChI:

InChI=1/C16H14N4/c1-2-6-13-12(5-1)16(19-11-18-13)20-10-9-17-14-7-3-4-8-15(14)20/h1-8,11,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9944 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -4.14225	SlogP: 3.1934	Reactive groups: 0

Topological Properties
Globularity: 0.290499	Sterimol/B1: 2.40135	Sterimol/B2: 3.89644	Sterimol/B3: 5.99043
Sterimol/B4: 6.76835	Sterimol/L: 12.5158

Surface and Volume Properties
Accessible surface: 470.115	Positive charged surface: 313.391	Negative charged surface: 154.469	Volume: 255.25
Hydrophobic surface: 366.045	Hydrophilic surface: 104.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.