MMsINC Database Search


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MMsINC code: MMs00178061

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O1N=C(CC1C(=O)NCc1ncccc1)c1ccccc1O

InChI:

InChI=1/C16H15N3O3/c20-14-7-2-1-6-12(14)13-9-15(22-19-13)16(21)18-10-11-5-3-4-8-17-11/h1-8,15,20H,9-10H2,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0444 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.4214	SlogP: 1.863	Reactive groups: 0

Topological Properties
Globularity: 0.0610442	Sterimol/B1: 2.4585	Sterimol/B2: 3.28305	Sterimol/B3: 3.95489
Sterimol/B4: 7.19409	Sterimol/L: 15.9702

Surface and Volume Properties
Accessible surface: 556.264	Positive charged surface: 340.141	Negative charged surface: 216.123	Volume: 278.125
Hydrophobic surface: 410.763	Hydrophilic surface: 145.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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.