MMsINC Database Search


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MMsINC code: MMs00616031

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

OCC(CO)c1ncc(cc1)C#N

InChI:

InChI=1/C9H10N2O2/c10-3-7-1-2-9(11-4-7)8(5-12)6-13/h1-2,4,8,12-13H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.097 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -0.1351	SlogP: 0.021484	Reactive groups: 0

Topological Properties
Globularity: 0.112177	Sterimol/B1: 2.28326	Sterimol/B2: 2.42479	Sterimol/B3: 3.57863
Sterimol/B4: 4.46971	Sterimol/L: 12.4848

Surface and Volume Properties
Accessible surface: 379.376	Positive charged surface: 266.466	Negative charged surface: 112.91	Volume: 170.5
Hydrophobic surface: 198.236	Hydrophilic surface: 181.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.