MMsINC Database Search


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MMsINC code: MMs03719581

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(C(=O)C(N)Cc1cccnc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3701 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.58851	SlogP: 0.51447	Reactive groups: 0

Topological Properties
Globularity: 0.0511804	Sterimol/B1: 2.72154	Sterimol/B2: 2.92516	Sterimol/B3: 3.06139
Sterimol/B4: 5.00936	Sterimol/L: 14.2146

Surface and Volume Properties
Accessible surface: 422.36	Positive charged surface: 309.329	Negative charged surface: 113.031	Volume: 195
Hydrophobic surface: 303.245	Hydrophilic surface: 119.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.