MMsINC Database Search


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MMsINC code: MMs00833938

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(NCCc1ccccc1)CC#N

InChI:

InChI=1/C11H12N2O/c12-8-6-11(14)13-9-7-10-4-2-1-3-5-10/h1-5H,6-7,9H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5591 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.85177	SlogP: 1.25895	Reactive groups: 0

Topological Properties
Globularity: 0.0702263	Sterimol/B1: 3.11374	Sterimol/B2: 3.61743	Sterimol/B3: 3.61871
Sterimol/B4: 3.7166	Sterimol/L: 14.9528

Surface and Volume Properties
Accessible surface: 426.355	Positive charged surface: 257.541	Negative charged surface: 168.813	Volume: 195.375
Hydrophobic surface: 294.737	Hydrophilic surface: 131.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.