MMsINC Database Search


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MMsINC code: MMs02136838

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

N(C(N)=C(C#N)C#N)c1ccccc1

InChI:

InChI=1/C10H8N4/c11-6-8(7-12)10(13)14-9-4-2-1-3-5-9/h1-5,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4459 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -2.26436	SlogP: 1.31597	Reactive groups: 0

Topological Properties
Globularity: 0.0434953	Sterimol/B1: 2.57294	Sterimol/B2: 2.76564	Sterimol/B3: 3.34591
Sterimol/B4: 4.82156	Sterimol/L: 12.6254

Surface and Volume Properties
Accessible surface: 386.445	Positive charged surface: 201.225	Negative charged surface: 185.22	Volume: 181.5
Hydrophobic surface: 187.694	Hydrophilic surface: 198.751

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.