MMsINC Database Search


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MMsINC code: MMs02865528

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OC(=O)C(N)CCc1ccc(N)cc1

InChI:

InChI=1/C10H14N2O2/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,9H,3,6,11-12H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3328 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.02976	SlogP: 0.61327	Reactive groups: 0

Topological Properties
Globularity: 0.0813406	Sterimol/B1: 2.57515	Sterimol/B2: 2.64253	Sterimol/B3: 4.06915
Sterimol/B4: 4.65726	Sterimol/L: 12.9331

Surface and Volume Properties
Accessible surface: 415.213	Positive charged surface: 274.068	Negative charged surface: 141.145	Volume: 191.375
Hydrophobic surface: 208.809	Hydrophilic surface: 206.404

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.