MMsINC Database Search


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MMsINC code: MMs01346034

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(CC(=O)NC(C)c1ccccc1)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2/c1-13(14-7-3-2-4-8-14)21-17(22)11-23-18-15-9-5-6-10-16(15)19-12-20-18/h2-10,12-13H,11H2,1H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7041 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.76374	SlogP: 2.9815	Reactive groups: 0

Topological Properties
Globularity: 0.0379241	Sterimol/B1: 2.17965	Sterimol/B2: 2.85119	Sterimol/B3: 5.243
Sterimol/B4: 6.80975	Sterimol/L: 18.1319

Surface and Volume Properties
Accessible surface: 583.05	Positive charged surface: 355.991	Negative charged surface: 221.378	Volume: 298
Hydrophobic surface: 450.076	Hydrophilic surface: 132.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.