MMsINC Database Search


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MMsINC code: MMs02144311

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(C(=O)c1cc(N)c(NC)cc1)CC

InChI:

InChI=1/C10H14N2O2/c1-3-14-10(13)7-4-5-9(12-2)8(11)6-7/h4-6,12H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4653 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.61116	SlogP: 1.4872	Reactive groups: 0

Topological Properties
Globularity: 0.0145416	Sterimol/B1: 2.37467	Sterimol/B2: 2.37609	Sterimol/B3: 2.73118
Sterimol/B4: 5.55213	Sterimol/L: 14.2404

Surface and Volume Properties
Accessible surface: 422.325	Positive charged surface: 314.724	Negative charged surface: 107.601	Volume: 194.75
Hydrophobic surface: 292.352	Hydrophilic surface: 129.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.