MMsINC Database Search


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MMsINC code: MMs03244183

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

n1c(cccc1NC=C(C#N)C#N)C

InChI:

InChI=1/C10H8N4/c1-8-3-2-4-10(14-8)13-7-9(5-11)6-12/h2-4,7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1421 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -1.58475	SlogP: 1.73299	Reactive groups: 0

Topological Properties
Globularity: 0.00804298	Sterimol/B1: 2.09816	Sterimol/B2: 2.51206	Sterimol/B3: 3.51094
Sterimol/B4: 5.73602	Sterimol/L: 13.4228

Surface and Volume Properties
Accessible surface: 407.695	Positive charged surface: 207.562	Negative charged surface: 200.133	Volume: 182.5
Hydrophobic surface: 218.663	Hydrophilic surface: 189.032

Pharmacophoric Properties
Hydrogen bond donors: 1	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.