MMsINC Database Search


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MMsINC code: MMs00619923

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C18H17N3O2/c1-12(2)16(22)19-15-10-6-9-14(11-15)18-21-20-17(23-18)13-7-4-3-5-8-13/h3-12H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1794 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -6.65056	SlogP: 3.9981	Reactive groups: 0

Topological Properties
Globularity: 0.0204084	Sterimol/B1: 2.16528	Sterimol/B2: 2.54844	Sterimol/B3: 4.17482
Sterimol/B4: 8.14862	Sterimol/L: 18.0579

Surface and Volume Properties
Accessible surface: 573.706	Positive charged surface: 331.548	Negative charged surface: 242.158	Volume: 301.875
Hydrophobic surface: 439.256	Hydrophilic surface: 134.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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.