MMsINC Database Search


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MMsINC code: MMs00612377

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C16H17N3O2/c1-2-15(20)19-14-7-5-13(6-8-14)16(21)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1218 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.45199	SlogP: 2.6265	Reactive groups: 0

Topological Properties
Globularity: 0.034596	Sterimol/B1: 2.44571	Sterimol/B2: 3.22311	Sterimol/B3: 3.9114
Sterimol/B4: 7.32016	Sterimol/L: 16.9124

Surface and Volume Properties
Accessible surface: 555.179	Positive charged surface: 372.099	Negative charged surface: 183.08	Volume: 277.375
Hydrophobic surface: 429.005	Hydrophilic surface: 126.174

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.