MMsINC Database Search


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MMsINC code: MMs00480782

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

OC(=O)c1ccc(nc1)N1CC(NCC1)C

InChI:

InChI=1/C11H15N3O2/c1-8-7-14(5-4-12-8)10-3-2-9(6-13-10)11(15)16/h2-3,6,8,12H,4-5,7H2,1H3,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5405 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -0.5778	SlogP: 0.5779	Reactive groups: 0

Topological Properties
Globularity: 0.0454693	Sterimol/B1: 2.27543	Sterimol/B2: 2.8165	Sterimol/B3: 3.10558
Sterimol/B4: 5.8663	Sterimol/L: 13.734

Surface and Volume Properties
Accessible surface: 431.744	Positive charged surface: 322.831	Negative charged surface: 108.913	Volume: 211.125
Hydrophobic surface: 272.956	Hydrophilic surface: 158.788

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.