MMsINC Database Search


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MMsINC code: MMs03099113

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

OC(=O)C1(N)Cc2cc(N)ccc2C1

InChI:

InChI=1/C10H12N2O2/c11-8-2-1-6-4-10(12,9(13)14)5-7(6)3-8/h1-3H,4-5,11-12H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9188 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.01186	SlogP: 0.14944	Reactive groups: 0

Topological Properties
Globularity: 0.133766	Sterimol/B1: 3.07193	Sterimol/B2: 3.24845	Sterimol/B3: 3.70109
Sterimol/B4: 4.77833	Sterimol/L: 11.518

Surface and Volume Properties
Accessible surface: 384.163	Positive charged surface: 257.343	Negative charged surface: 126.821	Volume: 182
Hydrophobic surface: 188.298	Hydrophilic surface: 195.865

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.