MMsINC Database Search


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MMsINC code: MMs03148975

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)CCCC

InChI:

InChI=1/C10H14N2O/c1-2-3-4-10(13)12-9-5-7-11-8-6-9/h5-8H,2-4H2,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8866 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.5684	SlogP: 2.2103	Reactive groups: 0

Topological Properties
Globularity: 0.0295354	Sterimol/B1: 2.55374	Sterimol/B2: 3.12525	Sterimol/B3: 3.59274
Sterimol/B4: 4.18262	Sterimol/L: 14.4257

Surface and Volume Properties
Accessible surface: 413.432	Positive charged surface: 313.532	Negative charged surface: 99.9005	Volume: 186.25
Hydrophobic surface: 332.055	Hydrophilic surface: 81.377

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.