MMsINC Database Search


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MMsINC code: MMs01286743

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NCC(C)C

InChI:

InChI=1/C14H17N3O3/c1-9(2)7-15-12(18)8-17-14(20)11-6-4-3-5-10(11)13(19)16-17/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5249 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.73523	SlogP: 0.5594	Reactive groups: 0

Topological Properties
Globularity: 0.0590935	Sterimol/B1: 2.83644	Sterimol/B2: 3.06489	Sterimol/B3: 4.10024
Sterimol/B4: 5.86062	Sterimol/L: 16.6681

Surface and Volume Properties
Accessible surface: 521.192	Positive charged surface: 327.852	Negative charged surface: 193.34	Volume: 258.625
Hydrophobic surface: 335.367	Hydrophilic surface: 185.825

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.