MMsINC Database Search


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MMsINC code: MMs02656730

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

n1ccn(Cc2ccccc2)c1CC#N

InChI:

InChI=1/C12H11N3/c13-7-6-12-14-8-9-15(12)10-11-4-2-1-3-5-11/h1-5,8-9H,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4202 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -1.89523	SlogP: 2.26385	Reactive groups: 0

Topological Properties
Globularity: 0.144629	Sterimol/B1: 2.5166	Sterimol/B2: 4.00986	Sterimol/B3: 4.12381
Sterimol/B4: 4.77629	Sterimol/L: 11.8132

Surface and Volume Properties
Accessible surface: 408.732	Positive charged surface: 246.138	Negative charged surface: 162.594	Volume: 202.5
Hydrophobic surface: 283.737	Hydrophilic surface: 124.995

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.