MMsINC Database Search


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MMsINC code: MMs02218655

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OCC(NC(=O)c1ccncc1)CC

InChI:

InChI=1/C10H14N2O2/c1-2-9(7-13)12-10(14)8-3-5-11-6-4-8/h3-6,9,13H,2,7H2,1H3,(H,12,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7271 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.59931	SlogP: 0.5823	Reactive groups: 0

Topological Properties
Globularity: 0.0897987	Sterimol/B1: 2.06785	Sterimol/B2: 2.31275	Sterimol/B3: 3.71518
Sterimol/B4: 6.25182	Sterimol/L: 11.7766

Surface and Volume Properties
Accessible surface: 404.568	Positive charged surface: 307.163	Negative charged surface: 97.4052	Volume: 192.125
Hydrophobic surface: 299.738	Hydrophilic surface: 104.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.