MMsINC Database Search


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MMsINC code: MMs02109749

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OCC(NC(=O)c1ccncc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.753 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.72475	SlogP: 0.5823	Reactive groups: 0

Topological Properties
Globularity: 0.0886189	Sterimol/B1: 2.37549	Sterimol/B2: 2.72412	Sterimol/B3: 4.87374
Sterimol/B4: 4.9969	Sterimol/L: 12.6434

Surface and Volume Properties
Accessible surface: 400.101	Positive charged surface: 291.968	Negative charged surface: 108.133	Volume: 192.25
Hydrophobic surface: 283.096	Hydrophilic surface: 117.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.