MMsINC Database Search


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MMsINC code: MMs00482754

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=C(Nc1cc2c(cc1)cccc2)CNC(=O)CN

InChI:

InChI=1/C14H15N3O2/c15-8-13(18)16-9-14(19)17-12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8-9,15H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8557 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -3.32878	SlogP: 0.8532	Reactive groups: 0

Topological Properties
Globularity: 0.0180827	Sterimol/B1: 2.50036	Sterimol/B2: 3.44213	Sterimol/B3: 3.5936
Sterimol/B4: 4.50733	Sterimol/L: 17.7467

Surface and Volume Properties
Accessible surface: 508.859	Positive charged surface: 322.013	Negative charged surface: 175.364	Volume: 247.25
Hydrophobic surface: 342.747	Hydrophilic surface: 166.112

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

MMs00482755
BACHEM-ZINC02169105