MMsINC Database Search


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MMsINC code: MMs02901881

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NCCCC)c1cccnc1

InChI:

InChI=1/C10H14N2O/c1-2-3-7-12-10(13)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1458 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.31707	SlogP: 1.6115	Reactive groups: 0

Topological Properties
Globularity: 0.0185687	Sterimol/B1: 2.37627	Sterimol/B2: 2.37672	Sterimol/B3: 2.99951
Sterimol/B4: 4.47508	Sterimol/L: 14.6137

Surface and Volume Properties
Accessible surface: 411.78	Positive charged surface: 302.74	Negative charged surface: 109.04	Volume: 187.125
Hydrophobic surface: 329.323	Hydrophilic surface: 82.457

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.