MMsINC Database Search


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MMsINC code: MMs02338243

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

Oc1ccc(cc1)CC(NC(=O)c1cccnc1)C(=O)N

InChI:

InChI=1/C15H15N3O3/c16-14(20)13(8-10-3-5-12(19)6-4-10)18-15(21)11-2-1-7-17-9-11/h1-7,9,13,19H,8H2,(H2,16,20)(H,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5625 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.01885	SlogP: 0.61357	Reactive groups: 0

Topological Properties
Globularity: 0.129762	Sterimol/B1: 2.83419	Sterimol/B2: 4.10787	Sterimol/B3: 4.9052
Sterimol/B4: 7.25955	Sterimol/L: 12.8272

Surface and Volume Properties
Accessible surface: 511.96	Positive charged surface: 317.642	Negative charged surface: 194.318	Volume: 264.375
Hydrophobic surface: 322.187	Hydrophilic surface: 189.773

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.