MMsINC Database Search


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MMsINC code: MMs02165774

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

Oc1ccccc1-c1n(ncc1)CCC#N

InChI:

InChI=1/C12H11N3O/c13-7-3-9-15-11(6-8-14-15)10-4-1-2-5-12(10)16/h1-2,4-6,8,16H,3,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0775 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -2.00745	SlogP: 2.43578	Reactive groups: 0

Topological Properties
Globularity: 0.20349	Sterimol/B1: 2.32542	Sterimol/B2: 4.37517	Sterimol/B3: 4.42871
Sterimol/B4: 6.68048	Sterimol/L: 10.4051

Surface and Volume Properties
Accessible surface: 422.166	Positive charged surface: 260.88	Negative charged surface: 161.285	Volume: 210.125
Hydrophobic surface: 284.799	Hydrophilic surface: 137.367

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.