MMsINC Database Search


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MMsINC code: MMs00812824

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

OC(C(=O)N\N=C/c1c2c([nH]c1)cccc2)(C)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-18(23,14-7-3-2-4-8-14)17(22)21-20-12-13-11-19-16-10-6-5-9-15(13)16/h2-12,19,23H,1H3,(H,21,22)/b20-12-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.44 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.95272	SlogP: 2.8372	Reactive groups: 0

Topological Properties
Globularity: 0.0630647	Sterimol/B1: 2.09833	Sterimol/B2: 3.29159	Sterimol/B3: 3.8878
Sterimol/B4: 5.81943	Sterimol/L: 17.6095

Surface and Volume Properties
Accessible surface: 553.608	Positive charged surface: 298.189	Negative charged surface: 249.972	Volume: 296.25
Hydrophobic surface: 398.051	Hydrophilic surface: 155.557

Pharmacophoric Properties
Hydrogen bond donors: 3	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.