MMsINC Database Search


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MMsINC code: MMs00480784

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

OC(=O)c1cccnc1N1CC(NCC1)C

InChI:

InChI=1/C11H15N3O2/c1-8-7-14(6-5-12-8)10-9(11(15)16)3-2-4-13-10/h2-4,8,12H,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)=102.828 kcal/mol

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

Topological Properties
Globularity: 0.210606	Sterimol/B1: 2.5169	Sterimol/B2: 4.15511	Sterimol/B3: 5.47829
Sterimol/B4: 5.59701	Sterimol/L: 11.9609

Surface and Volume Properties
Accessible surface: 427.17	Positive charged surface: 326.434	Negative charged surface: 100.736	Volume: 212.375
Hydrophobic surface: 289.419	Hydrophilic surface: 137.751

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.