MMsINC Database Search


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MMsINC code: MMs03256779

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)C(C)C

InChI:

InChI=1/C11H16N2O/c1-7(2)11(14)13-10-6-8(3)5-9(4)12-10/h5-7H,1-4H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3258 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.8383	SlogP: 2.29294	Reactive groups: 0

Topological Properties
Globularity: 0.0424921	Sterimol/B1: 2.34741	Sterimol/B2: 2.79845	Sterimol/B3: 3.22218
Sterimol/B4: 6.70493	Sterimol/L: 13.0331

Surface and Volume Properties
Accessible surface: 440.178	Positive charged surface: 298.61	Negative charged surface: 141.567	Volume: 204.5
Hydrophobic surface: 352.631	Hydrophilic surface: 87.547

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.