MMsINC Database Search


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MMsINC code: MMs02648745

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)=107.92 kcal/mol

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

Topological Properties
Globularity: 0.0678937	Sterimol/B1: 2.21474	Sterimol/B2: 2.79723	Sterimol/B3: 5.88848
Sterimol/B4: 6.64939	Sterimol/L: 16.0966

Surface and Volume Properties
Accessible surface: 563.417	Positive charged surface: 314.075	Negative charged surface: 243.923	Volume: 300.25
Hydrophobic surface: 405.012	Hydrophilic surface: 158.405

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.