MMsINC Database Search


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MMsINC code: MMs01226500

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccccc1O)c1cccnc1

InChI:

InChI=1/C21H17N3O2/c25-18-8-2-1-7-17(18)24-19(15-6-3-11-22-13-15)16-10-9-14-5-4-12-23-20(14)21(16)26/h1-13,19,24-26H/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.074 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -3.32364	SlogP: 4.338	Reactive groups: 0

Topological Properties
Globularity: 0.155867	Sterimol/B1: 2.26447	Sterimol/B2: 4.64125	Sterimol/B3: 5.98804
Sterimol/B4: 6.56214	Sterimol/L: 16.1319

Surface and Volume Properties
Accessible surface: 574.162	Positive charged surface: 364.109	Negative charged surface: 205.363	Volume: 329.125
Hydrophobic surface: 464.811	Hydrophilic surface: 109.351

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.