MMsINC Database Search


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MMsINC code: MMs01609966

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

Oc1ccccc1C(=O)NNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O3/c22-16-8-4-2-6-14(16)18(24)21-20-17(23)10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19,22H,9-10H2,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5864 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.45474	SlogP: 2.26727	Reactive groups: 0

Topological Properties
Globularity: 0.0517368	Sterimol/B1: 2.42368	Sterimol/B2: 2.91303	Sterimol/B3: 5.13163
Sterimol/B4: 6.52949	Sterimol/L: 19.1725

Surface and Volume Properties
Accessible surface: 588.886	Positive charged surface: 338.713	Negative charged surface: 245.454	Volume: 305.125
Hydrophobic surface: 402.95	Hydrophilic surface: 185.936

Pharmacophoric Properties
Hydrogen bond donors: 4	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.