MMsINC Database Search


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MMsINC code: MMs00480367

Type: Ionized
Formula: C₁₅H₁₄N₃O₂-

SMILES:

O=C([O-])c1ccc(nc1)N1CCCC1c1ncccc1

InChI:

InChI=1/C15H15N3O2/c19-15(20)11-6-7-14(17-10-11)18-9-3-5-13(18)12-4-1-2-8-16-12/h1-2,4,6-8,10,13H,3,5,9H2,(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7638 kcal/mol

Physical Properties
Molecular Weight: 268.296 g/mol	logS: -1.81032	SlogP: 1.2771	Reactive groups: 0

Topological Properties
Globularity: 0.150362	Sterimol/B1: 2.65258	Sterimol/B2: 3.06861	Sterimol/B3: 4.71021
Sterimol/B4: 8.05986	Sterimol/L: 12.7976

Surface and Volume Properties
Accessible surface: 488.146	Positive charged surface: 317.014	Negative charged surface: 171.133	Volume: 255.125
Hydrophobic surface: 375.607	Hydrophilic surface: 112.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00480366
AURORAFEINCHEMIE-ZINC06732282