MMsINC Database Search


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MMsINC code: MMs02449071

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(NCC(=O)N\N=C/c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C20H17N3O2/c24-19(14-21-20(25)16-8-2-1-3-9-16)23-22-13-17-11-6-10-15-7-4-5-12-18(15)17/h1-13H,14H2,(H,21,25)(H,23,24)/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.613 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -5.5886	SlogP: 2.7199	Reactive groups: 0

Topological Properties
Globularity: 0.0179435	Sterimol/B1: 2.86966	Sterimol/B2: 3.34914	Sterimol/B3: 3.91514
Sterimol/B4: 4.81973	Sterimol/L: 20.2884

Surface and Volume Properties
Accessible surface: 596.891	Positive charged surface: 323.947	Negative charged surface: 263.821	Volume: 322.75
Hydrophobic surface: 471.261	Hydrophilic surface: 125.63

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.