MMsINC Database Search


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MMsINC code: MMs01072110

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NCC(C)C)c1cccnc1

InChI:

InChI=1/C10H14N2O/c1-8(2)6-12-10(13)9-4-3-5-11-7-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2574 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.00362	SlogP: 1.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0405366	Sterimol/B1: 2.22749	Sterimol/B2: 2.4503	Sterimol/B3: 3.54496
Sterimol/B4: 5.14127	Sterimol/L: 13.3272

Surface and Volume Properties
Accessible surface: 401.29	Positive charged surface: 281.953	Negative charged surface: 119.338	Volume: 188.75
Hydrophobic surface: 303.833	Hydrophilic surface: 97.457

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.