MMsINC Database Search


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MMsINC code: MMs02366582

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

N(CC#N)(CC#N)c1ccccc1

InChI:

InChI=1/C10H9N3/c11-6-8-13(9-7-12)10-4-2-1-3-5-10/h1-5H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7472 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.06703	SlogP: 1.54017	Reactive groups: 0

Topological Properties
Globularity: 0.132473	Sterimol/B1: 3.72481	Sterimol/B2: 3.72682	Sterimol/B3: 4.58313
Sterimol/B4: 4.58372	Sterimol/L: 9.89956

Surface and Volume Properties
Accessible surface: 376.875	Positive charged surface: 195.77	Negative charged surface: 181.106	Volume: 176.75
Hydrophobic surface: 215.806	Hydrophilic surface: 161.069

Pharmacophoric Properties
Hydrogen bond donors: 0	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.