MMsINC Database Search


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MMsINC code: MMs02314356

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(C)c1c(c2n(CNC2)c1C)C

InChI:

InChI=1/C10H14N2O/c1-6-9-4-11-5-12(9)7(2)10(6)8(3)13/h11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3072 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.256	SlogP: 1.90104	Reactive groups: 0

Topological Properties
Globularity: 0.120359	Sterimol/B1: 2.06486	Sterimol/B2: 3.0473	Sterimol/B3: 3.40708
Sterimol/B4: 7.26498	Sterimol/L: 10.7931

Surface and Volume Properties
Accessible surface: 389.449	Positive charged surface: 266.938	Negative charged surface: 122.511	Volume: 184.75
Hydrophobic surface: 287.555	Hydrophilic surface: 101.894

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.