MMsINC Database Search


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MMsINC code: MMs00026338

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

OC1C2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3O3/c20-13-5-6-19-14(13)15(21)18-12(16(19)22)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-14,17,20H,5-7H2,(H,18,21)/t12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.64 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.24587	SlogP: 0.17057	Reactive groups: 0

Topological Properties
Globularity: 0.0496923	Sterimol/B1: 2.53582	Sterimol/B2: 2.85607	Sterimol/B3: 3.44353
Sterimol/B4: 5.90693	Sterimol/L: 15.5626

Surface and Volume Properties
Accessible surface: 506.852	Positive charged surface: 330.639	Negative charged surface: 172.032	Volume: 273.625
Hydrophobic surface: 336.402	Hydrophilic surface: 170.45

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.