MMsINC Database Search


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MMsINC code: MMs02662942

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1ncccc1)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2107 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.87966	SlogP: 2.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0406486	Sterimol/B1: 2.31457	Sterimol/B2: 3.29657	Sterimol/B3: 3.66601
Sterimol/B4: 4.45788	Sterimol/L: 13.3181

Surface and Volume Properties
Accessible surface: 400.598	Positive charged surface: 284.271	Negative charged surface: 116.327	Volume: 186.875
Hydrophobic surface: 309.346	Hydrophilic surface: 91.252

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.