MMsINC Database Search


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MMsINC code: MMs02465591

Type: Neutral
Formula: C₁₄H₁₀N₄

SMILES:

n1c2c(ccc(N)c2)c(c2c1cc(N)cc2)C#N

InChI:

InChI=1/C14H10N4/c15-7-12-10-3-1-8(16)5-13(10)18-14-6-9(17)2-4-11(12)14/h1-6H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.531 kcal/mol

Physical Properties
Molecular Weight: 234.262 g/mol	logS: -3.61279	SlogP: 2.42408	Reactive groups: 0

Topological Properties
Globularity: 1.10593e-07	Sterimol/B1: 2.09735	Sterimol/B2: 2.0978	Sterimol/B3: 4.65987
Sterimol/B4: 5.32337	Sterimol/L: 13.8394

Surface and Volume Properties
Accessible surface: 435.661	Positive charged surface: 247.681	Negative charged surface: 176.909	Volume: 223.625
Hydrophobic surface: 224.967	Hydrophilic surface: 210.694

Pharmacophoric Properties
Hydrogen bond donors: 2	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.