MMsINC Database Search


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MMsINC code: MMs02122997

Type: Neutral
Formula: C₁₀H₉FN₂O

SMILES:

Fc1ccc(cc1NC(=O)CC#N)C

InChI:

InChI=1/C10H9FN2O/c1-7-2-3-8(11)9(6-7)13-10(14)4-5-12/h2-3,6H,4H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3525 kcal/mol

Physical Properties
Molecular Weight: 192.193 g/mol	logS: -2.61516	SlogP: 1.9863	Reactive groups: 0

Topological Properties
Globularity: 0.0283128	Sterimol/B1: 2.12706	Sterimol/B2: 2.56734	Sterimol/B3: 2.69236
Sterimol/B4: 6.6348	Sterimol/L: 12.1212

Surface and Volume Properties
Accessible surface: 393.56	Positive charged surface: 222.131	Negative charged surface: 171.43	Volume: 178
Hydrophobic surface: 270.678	Hydrophilic surface: 122.882

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.